ELECTRONIC SUPPLEMENTARY MATERIAL-RSC Adv.
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- ÏΚαϊνάμ Δασκαλοπούλου
- 5 χρόνια πριν
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1 Electronic Supplementary Material (ESI) for RSC Advances. This journal is The Royal Society of Chemistry 2016 ELECTRONIC SUPPLEMENTARY MATERIAL-RSC Adv. Studies of molecular structure, hydrogen bonding and chemical activity of nitrofurantoin-l-proline cocrystal: A combined spectroscopic and quantum chemical approach Jaya Pandey 1, Preeti prajapati 1, Manishkumar R. Shimpi 2, Poonam Tandon 1 *, Sitaram P. Velaga 2*, Anubha Srivastava 1 and Kirti Sinha 1 1 Department of Physics, University of Lucknow, Lucknow Luleå Technical University, Department of Health Science, S , Luleå, Sweden Overlapped figure of optimized structure of model I and model II using both functional B3LYP, WB97XD is given in Fig.S1. Comparison of calculated spectra of model I using functional B3LYP and WB97XD with experimental spectra of NTF-LP cocrystal and comparison of calculated spectra of both models with B3LYP functional with experimental spectra of NTF-LP cocrystal is shown in Fig.S2.Optimized structure of conformer III of NTF-LP cocrystal is shown in Fig.S3. Comparison and overlapping of the optimized structure of conformer I and conformer II is shown in Fig.S4. Fig.S5 shows the intermolecular interactions of NTF and LP with its neighboring molecules observed in bulk solid state. Comparison of experimental and calculated IR spectra of NTF is illustrated in Fig.S6. In Fig.S7 comparison of experimental and a calculated Raman spectrum of NTF is shown. Comparison of experimental and calculated IR spectra of LP is illustrated in Fig.S8. In Fig.S9 comparison of experimental and calculated Raman spectra of LP is shown. Fig.S10 shows the AIM figure of NTF whereas MEPS map of NTF is shown in Fig.S11. The comparison of HOMO-LUMO plot of NTF, LP conformer I and II of NTF-LP cocrystal with orbitals involved in electronic transitions in isolated (gaseous) phase is shown in Fig.S12. Table S1 shows the comparison of geometrical parameters of conformers I and II.. Table S2 shows the comparison of observed solid state FT-IR spectra, FT-Raman spectra and calculated harmonic vibrational wavenumbers of NTF. Comparison of FT-IR and FT-Raman spectra and calculated Vibrational wavenumbers of LP is shown in Table S3. AIM calculation to determine characteristics of hydrogen bonds and ellipticity index (ε) around bond critical point (BCP) of NTF-LP cocrystal is shown in Table S4. Table S5 shows the local reactivity descriptors of NTF molecule explaining their reactivity. The local reactivity descriptors explaining reactivity of LP molecule are shown in Table S6.
2 Fig.S1: (a) Overlapped figure of optimized structure of model I (a) and model II (b) using B3LYP (green) and WB97XD (red) functional.
3 Fig.S2: (a) The comparison spectra of model I and model II using B3LYP and (b) The comparison spectra of model I and model II using B3LYP and WB97XD functional with observed spectra of NTF-LP cocrystal.
4 Fig.S3: Optimized structure of conformer III of NTF-LP cocrystal. Fig.S4: Comparison of optimized structure of conformer I (green) and conformer II (red).
5 Fig.S5: Intermolecular interactions of NTF and LP with their neighbouring molecules in solid state. Fig.S6: Observed and calculated (scaled) FT-IR spectra of NTF in the region, cm 1, cm 1 and cm 1.
6 Fig.S7: Observed and calculated (scaled) FT-Raman spectra of NTF in the region, cm 1, cm 1 and cm 1. Fig.S8: Observed and calculated (scaled) FT-IR spectra of LP in the region, cm 1, cm 1 and cm 1.
7 Fig.S9: Observed and calculated (scaled) FT-Raman spectra of LP in the region, cm 1, cm 1 and cm 1. Fig.S10: Molecular graph of NTF using AIM calculation: bond path (pink lines), bond critical point (small red spheres) and ring critical points (small yellow spheres).
8 Fig.S11: Molecular electrostatic potential (MESP) mapped on iso-density surface in the range 6.743e 2 (red) to e 2 (blue) of NTF calculated at B3LYP/ G(d,p) level of theory. Fig.S12. HOMO-LUMO plot of NTF, LP conformer I and II of NTF-LP cocrystal with orbitals involved in electronic transitions in isolated (gaseous) phase
9 Table S1 Comparison of geometrical parameters, bond length, bond angle, dihedral angle for conformer I and conformer II of NTF-LP cocrystal calculated by B3LYP/ G(d,p). Parameters Optimized conformers Parameters Optimized conformers Bond length (Å) I II Dihedral angle ( º ) I II O1-C C5-O1-C2-C O1-C C5-O1-C2-C C2-C C2-O1-C5-C C2-C C2-O1-C5-N C3-C O1-C2-C3-C C3-H O1-C2-C3-H C4-C C9-C2-C3-C C4-H C9-C2-C3-H C5-N O1-C2-C9-N N6-O O1-C2-C9-H N6-O C3-C2-C9-N C9=N C3-C2-C9-H C9-H C2-C3-C4-C N10-N C2-C3-C4-H N11-C H18-C3-C4-C N11-C H18-C3-C4-H C12-N C3-C4-C5-O C12=O C3-C4-C5-N N13-C H19-C4-C5-O N13-H H19-C4-C5-N C14-C O1-C5-N6-O C14=O O1-C5-N6-O C15-H C4-C5-N6-O C15-H C4-C5-N6-O H21-O C2-C9-N10-N C24-C H20-C9-N10-N C24-O C9-N10-N11-C C24=O C9-N10-N11-C C25-C N10-N11-C12-N C25-H N10-N11-C12-O C25-N C15-N11-C12-N C26-C C15-N11-C12-O C26-H N10-N11-C15-C C26-H N10-N11-C15-H C27-C N10-N11-C15-H C27-H C12-N11-C15-C C27-H C12-N11-C15-H C28-H C12-N11-C15-H C28-H N11-C12-N13-C C28-N N11-C12-N13-H H36-N O16-C12-N13-C H37-N O16-C12-N13-H Bond Angle ( º ) C2-O1-C C12-N13-C14-C O1-C2-C C12-N13-C14-O O1-C2-C H21-N13-C14-C C3-C2-C H21-N13-C14-O
10 C2-C3-C C12-N13-H21-O C2-C3-H C14-N13- H21-O C4-C3-H N13-C14-C15-N C3-C4-C N13-C14-C15-H C3-C4-H N13-C14-C15-H C5-C4-H O17-C14-C15-N O1-C5-C O17-C14-C15-H O1-C5-N O17-C14-C15-H C4-C5-N N13-H21-O39-C C5-N6-O O39-C24-C25-C C5-N6-O O39-C24-C25-H O7-N6-O O39-C24-C25-N C2-C9-N O40-C24-C25-C C2-C9-H O40-C24-C25-H N10-C9-H O40-C24-C25-N C9-N10-N C25-C24-O39-H N10-N11-C O40-C24-O39-H N10-N11-C C24-C25-C26-C C12-N11-C C24-C25-C26-H N11-C12-N C24-C25-C26-H N11-C12-O H29-C25-C26-C N13-C12-O H29-C25-C26-H C12-N13-C H29-C25-C26-H C12-N13-H N38-C25-C26-C C14-N13-H N38-C25-C26-H N13-C14-C N38-C25-C26-H N13-C14-O C24-C25-N38-C C15-C14-O C24-C25-N38-H N11-C15-C C24-C25-N38-H N11-C15-H C26-C25-N38-C N11-C15-H C26-C25-N38-H C14-C15-H C26-C25-N38-H C14-C15-H H29-C25-N38-C H22-C15-H H29-C25-N38-H N13-H21-O H29-C25-N38-H C25-C24-O C25-C26-C27-C C25-C24-O C25-C26-C27-H O39-C24-O C25-C26-C27-H C24-C25-C H30-C26-C27-C C24-C25-H H30-C26-C27-H C24-C25-N H30-C26-C27-H C26-C25-H H31-C26-C27-C C26-C25-N H31-C26-C27-H H29-C25-N H31-C26-C27-H C25-C26-C C26-C27-C28-H C25-C26-H C26-C27-C28-H C25-C26-H C26-C27-C28-N C27-C26-H H32-C27-C28-H C27-C26-H H32-C27-C28-H H30-C26-H H32-C27-C28-N C26-C27-C H33-C27-C28-H C26-C27-H H33-C27-C28-H C26-C27-H H33-C27-C28-N
11 C28-C27-H C27-C28-N38-C C28-C27-H C27-C28-N38-H H32-C27-H C27-C28-N38-H C27-C28-H H34-C28-N38-C C27-C28-H H34-C28-N38-H C27-C28-N H34-C28-N38-H H34-C28-H H35-C28-N38-C H34-C28-N H35-C28-N38-H H35-C28-N H35-C28-N38-H C25-N38-C C25-N38-H C25-N38-H C28-N38-H C28-N38-H H36-N38-H H21-O39-C Table S2 Band Assignment of observed FT-IR, FT-Raman spectra and theoretical harmonic vibrational wavenumbers (in cm 1 ) of NTF. Unscaled Scaled IR Raman Ped Assignment (%contribution) DFT DFT R2[ʋ(NH)] (100) R1[ʋ(C4H)](96) R1[ʋ(C3H)] (96) [ʋ(c9h)](99) R2[ʋ as (CH 2 )](100) R2[ʋ s (CH 2 )](99) R2[ʋ(C12O)](65)+R2[ʋ(C14O)](14)+ R2[ 'ring](6)+r2[ʋ(nc12)](5) R2[ʋ(C14O)](64)+R2[ʋ(C12O)](14) + R2[ʋ(NC14)](7) [ʋ(cn10)](55)+ρ[c9h] (15)+ R1[ʋ C2C9)](15)+R1[ʋ(C2C3)](6) R1[ʋ(C4C5)](30)+R1[ʋ(C2C3)](15)+[ʋ(NO8)]( 11)+[ʋ(NO7)](9)+ [ʋ(c9n)](8)+ in[c3h](6)+ρ[c5n](5) [ʋ(no8)] (41)+ [ʋ(no7)](32)+r1[ʋ(c2c3)](9) R1[ʋ(C4C5)](29)+R1[ ring](13)+ R1[ʋ(C2C9)](12)+R1[ʋ(C2C3)](12)+R1[ʋ(C5N)](5)+ [ʋ(c9n)](5) R2[ in[ch 2 ](92) R1[ʋ(C3C4)](17)+R1[ʋ(OC2)](15)+R1[ʋ(OC5)](12)+ in[c4h](10)+ R1[ʋ(C2C3)](6) +ρ[c9h] (6)+ in[c3h](5)+ in[c2oc](5) ρ[c9h](12)+r2[ʋ(n11c12)](11)+ [CC15N](8) +R1[ʋ(C2C3)](8)+R1[ʋ(C3C4)](7)+R2[ʋ(NN)](6) + in[c3h](5) R2[ in(nh)](36)+r2[ʋ(nc14)](17)+ρ[c9h](7) ρ[c9h](22)+[ʋ(no7)](19)+r1[ʋ(c5n)](14)+ [ʋ(no8)](11)+ sci[c5no](10)+r1[ʋ(c3c4)](7) [CC15N](21)+ in[n13ch](20)+r2[ʋ(c12n13)](13)+ R2[ N11C12)](10)+ρ[HC9](5) R2[ʋ(NC14)](19)+R2[ʋ(C14C)](19)+ [CC15N](16)+R2[ in[c=o17](10)+r2[ʋ(c12n13)](7)+ R2[ ring](6) R1[ʋ(C3C4)](28)+R1[ʋ(C2C9)](11)+R1[ʋ(OC2)](10)+[ʋ(NO7)](8)+ in[c3h](7)+ [ʋ(no8)](6)+ρ[c9h](6) R2[ʋ(NN)](26)+R2[ʋ(NC15)](13)+R1[ʋ(OC5)](10)+R1[ʋ(OC2)](8)+R2[ in[nn](6)+ in[c4h](5)+
12 R1[ 'ring] (5) R1[ʋ(OC5)](25)+R2[ʋ(NN)](16)+R1[ 'ring](10)+r1[ʋ(oc2)](9)+r1[ʋ(c5n)](8)+r2[ʋ(nc15)](5)+ R1[ʋ(C2C3)](5) [CC15N](23)+R2[ʋ(NC12)](21) +R2[ʋ(NC15)] (21)+R2[ʋ(NC14)](5) in[c3h](31)+ in[c4h](21)+ R1[ʋ(C5N)](9)+R1[ 'ring](7)+ R1[ʋ(OC5)](5)+R1[ʋ(C2C9)](5) [CC15N] (96) R2[ʋ(C12N13)](37)+ R2[ʋ NC14)](17)+ in[nc12o] (10) +R2[ in[nh](10) +R2[ʋ(NC15)](7)+R2[ʋ(C14C)] (5) R1[ in[c4h](38)+r1[ in[c3h](26)+r1[ʋ(c3c4)](24) ρ[cc15n](71)+ oop[c14o] (15) +R2[ ring] (6) R1[ʋ(OC2)](44)+R1[ 'ring](13)+r1[ʋ(oc5)](9)+r1[ʋ(c2c9)](8) R1[ ring](42)+r1[ʋ(oc5)](11)+r1[ʋ(c4c5)](9)+r1[ʋ(c5n)](8)+r1[ʋ(oc2)](6)+r1[ʋ(c2c3)](5) [C9H](54) + [C9N] (24)+ oop[c3h](6) +R1[ oop[c4h] (5) R1[ oop[c4h] (60)+ oop[c3h](18)+r1[ ring](12)+ [C9H](5) R2[ʋ(C14C)](54)+R2[ʋ(NC14)](18)+ in[n13ch](7) R1[ 'ring](17)+r2[ in[nn](17)+ [C9CN](14)+R2[ʋ(NC15)](12)+R2[ 'ring](9)+r2[ʋ(nn)](8)+ R2[ʋ(NC12)](7) sci[c5no](59)+r1[ 'ring](17)+r1[ ring](7) oop[c3h](69)+ oop[c4h] (19) R2[ʋ(NC12)](22)+R1[ 'ring](15)+r1[ ring](12)+r2[ 'ring](8)+r1[ (C2C9)](7)+ in[nc12o](5)+ sci[c5no](5) oop[c=o16](70)+r2[ 'ring](13)+r2[ ring](8) oop[c5n](66)+ oop[cn](15)+r1[ 'ring](10) R2[ ring](26)+r2[ʋ(nc15)](16)+ in[nc12o](11)+r2[ 'ring](10)+ in[nnc](10)+ in[oc14cn](6)+ R2[ʋ(C14C)](5) R1[ 'ring](35)+ oop[c2c9](33)+r1[ ring](24) in[oc14cn](18)+r2[ 'ring](15)+ in[nc12o](14)+r2[ ring](11)+ in[nn](9)+r2[ in[nn](6) oop[c=o17](40)+ oop[nh](38)+r2[ ring](12)+ρ[cc15n](7) R2[ 'ring](25)+r2[ ring](19)+r2[ʋ(c12n13)](10)+r1[ʋ(c2c9)]( 5) R1[ ring] (53)+R1[ 'ring](24)+ oop[cn](17) oop[nh](54)+r2[ oop(c=o17)(26)+ρ[cc15n](10)+ [CC15N](5) ρ[c5n](43)+ in[nc5oc](20)+ in[c2oc](10)+r1[ʋ(c4c5)] (5) in[nn](17)+ in[c2oc](15)+ρ[c5n](12)+r1[ʋ(c5n)](11)+r1[ ring](6)+ [C9CN](6)+ R2[ in[nn](5)+ in[nc12o](5) R1[ʋ(C5N)](19)+R2[ in[c=o17](12)+ sci[c5no](8)+ in[c=o16](7)+ in[c2oc](6)+ [C9CN](6)+ R1[ 'ring] (5)+R2[ʋ(C12N13)](5)+R2[ ring](5) in[c=o17](33)+r1[ʋ(c5n)](11)+r2[ in(c=o16)(10)+r2[ʋ(c12n13)](6)+r2[ʋ(c14c)](6)+r1[ ring](5)+ R2[ʋ(NC15)] (5) [C9N](28)+R1[ 'ring](17)+r1[ ring](13)+ oop[c2c9](10)+ [NC9C](9)+ oop[cn](8)+ oop[nn](6) [NN] (41)+ oop[nn](20)+ [C9C](12)+ R2[ 'ring](9)+ [C9N] ( 8) R2[ in[nn](18)+ in[c=o16](17)+r1[ in[c5n](13)+ in[c2oc](12)+ρ[c5n](7)+r2[ʋ(nc12)](6)+ R1[ʋ(C2C9)](6) R1[ in[c5n](33)+ρ[c5n](17)+ [C9CN](12)+R1[ʋ(C2C9)](6)+R1[ ring] (5) oop[cn](56)+ [NN](13)+ [C9N](7)+ oop[c2c9](6) R2[ 'ring] (77)+ oop[nn](16) R2[ ring] (54)+ oop[nh](36) R2[ in[nn](30)+ in[nn](21)+r1[ in[c5n](18)+ in[c2oc](13) R2[ ring](34)+ oop[nh](21)+ oop[c2c9](10)+ [C5N](10)+ oop[cn](9)+ oop[nn](5) [C5N](42)+ oop[nn](32)+r2[ 'ring] (9) [C9CN](36)+ in[c2oc](29)+r2[ in[nn](17)+ in[nn]( 6)+R1[ in[c5n](5)
13 oop[nn](30)+ [C5N](20)+ [C9C](17)+R2[ 'ring](11)+ oop[c2c9](8) oop[nn](37)+ [C9C](20) + [NN](19)+ [C9N](7)+R2[ ring](5) Table S3 Observed and calculated vibrational wavenumbers (in cm 1 ) of FT-IR, FT-RAMAN spectra of LP Unscaled DFT Scaled DFT IR Raman PED assignment (% contribution) R3[ʋ as (NH 2 )](100) R3[ʋ s (NH 2 )](100) R3[ʋ as (C28H 2 )](87)+ R3[ʋ as (C27H 2 )](6) R3[ʋ as (C26H 2 )](90) R3[ʋ(C25H)](91)+R3[ʋ as (C26H 2 )](5) R3[ʋ s (C27H 2 )](82)+R3[ʋ s (C28H 2 )](10) R3[ʋ s (C28H 2 )](95) R3[ʋ s (C27H 2 )](96) R3[ʋ s (C26H 2 )](97) R3[ʋ(CO40)](60)+R3[ʋ(CO39)](28)+R3[δsci(C24CO)](8) R3[δin(NH 2 )](87)+R3[ (NH 2 )](5) R3[δ(C28H 2 )](54)+R3[ (C26H 2 )](24)+R3[δ(C27H 2 )](15) R3[δ(C28H 2 )](40)+R3[ (C27H 2 )](36)+R3[δ(C27H 2 )](21) R3[δ(C27H 2 )](60)+R3[ (C26H 2 )](37) R3[ (C28H 2 )](61)+R3[ʋ(C27C28)](7)+R3[ (NH 2 )](7) +R3 C26H 2 )](7)+R3[ (NH 2 )](6) R C27H 2 )](38)+R3 C26H 2 )](14)+R3[ (C27H 2 )](11)+R3[ʋ(C26 C27)](8)+R3 C26H 2 )](8)+R3[ (C28H 2 )](7) R3[δ(NC25C26)](19)+R3[ (C27H 2 )](10)+R3[ (C28H 2 )](10)+R3[ ( NH 2 )](8)+R3[ʋ(CO39)](8)+R3 C26H 2 )](7)+R3[ʋ(C25C)](6) +R3[ (C27H 2 )](6)+R3[ (NH 2 )](5) R3 C26H 2 )](22)+R3[δ(NC25C26)](20)+R3[ (C27H 2 )](16)+ R3[ (NH 2 )](11)+R3[ʋ(CO39)](9) R3[ʋ(CO39)](21)+ C26H 2 )](13)+R3[ʋ(CO40)](12)+ R3[ (C28H 2 )](11)+R3[ (C27H 2 )](6)+R3[ oop(c25h)](5)+ R3[ (NH 2 )](5)+R3[δ(NC25C26)](5)+R3[ (C28H 2 )](5) R3[ʋ(CO39)](14)+R3[ (C28H 2 )](12)+R3[ oop(c25h)](11)+ R3 C26H 2 )](10)+R3[ʋ(C24C)]+(9)+R3[ʋ(C25C)](8) +R3 C26H 2 )](6)+[ (C4H 2 )](6)+[ (C2NC)](5) R3[ oop(c25h)](31)+r3[ (C27CN)](29)+R3[ (C27C)](7) +R3[ρ(C26H 2 )](6) R3[δ(NC25C26)](23)+R3[ (NH 2 )](18)+R3 C26H 2 )](9) +R3[ρ(C28H 2 )](8)+R3[ρ(C27H 2 )](8)+R3[ (C28H 2 )](6) R3[ (NH 2 )](40)+R3[ (C27H 2 )](16)+R3[ (C28H 2 )](8) +R3[ (C27H 2 )](5)+R3[ʋ(C27C28)](5) R3 C26H 2 )](23)+R3[ʋ(C26C27)](11)+R3[ʋ(C26C27)](10) +R3[ (C27H 2 )](8)+R3[ (C27H 2 )](7)+R3[ (NH 2 )](6) +R3[δ(NC25C26)](6)+R3[ρ(C28H 2 )](5)
14 R3[ oop(c25h)](32)+r3[ (NH 2 )](27)+R3[ (C27H 2 )](8) R3[ρ(C26H 2 )](18)+R3 C26H 2 )](18)+R3[ρ(C28H 2 )](11) +R3[ (NC25C26)](10)+ R3[ʋ(C25C)](8)+R3[ρ(C27H 2 )](7)+R3[ʋ(C25N)](5) R3[ʋ(C4C5)](20)+R3[ʋ(C26C27)](14)+R3[ʋ(C25C)](11)+ R3[ ring](10)+r3[ (NH 2 )](6)+R3 C26H 2 )](5)+R3[ (C27H 2 )](5)+ R3[ρ(C26H 2 )](5)+R3[ʋ(C28N)](5) R3[ʋ(C28N)](23)+R3[ρ(C27H 2 )](14)+R3[ʋ(C25C)](12) +R3[ 'ring](11)+r3[ʋ(c25n)](9)+r3[ʋ(c27c28)](8)+r3[ (NH 2 )](6) +R3[ ring](6) R3[ρ(C26H 2 )](15)+R3[ oop(c25c24)](13)+r3[ρ(c28h 2 )](12) +R3[ (C28H 2 )](11)+R3[ρ(NH 2 )](10)+R3[ (C27H 2 )](8) +R3[ʋ(C25C)](6)+R3 C26H 2 )](5) R3[ʋ(C28N)](16)+R3[ʋ(C26C27)](15)+R3[ʋ(C25C)](13) +R3[ʋ(C24C)](9)+R3[ (C27H 2 )](8)+R3[ρ(NH 2 )](6) R3[ʋ(C27C28)](43)+R3[ʋ(C26C27)](33)+R3[ʋ(C5N)](7) R3[ʋ(C28N)](29)+R3[ρ(C26H 2 )](11)+R3[ρ(C27H 2 )](10) +R3[ʋ(C25N)](6) R3[ʋ(C25N)](19)+R3[ρ(C28H 2 )](19)+R3[ρ(C27H 2 )](14)+ R3[δsci(C24CO)](8)+R3[ʋ(C28N)](8)+R3[ʋ(C26C27)](6) R3[ʋ(C24C)](26)+R3[δsci(C24CO)](17)+R3[ρ(C24CO)](17)+ R3[ʋ(C25N)](9)+R3[ρ(C26H 2 )](8) R3[ʋ(C25N)](41)+R3[ρ(C24CO)]( 19)+R3[ρ(NH 2 )](11) R3[δoop(C24C)](41)+R3[ρ(NH 2 )](22)+R3[ oop(c25h)](10)+ R3[ oop(c25c24)](8)+r3[ρ(c27h 2 )](6)+R3[ (NC25C26)](5) R3[ ring](44)+r3[ 'ring](9)+r3[ρ(c28h 2 )](7)+R3[δoop(C24C)](7)+ R3[ρ(C24CO)](6)+R3[ρ(C26H 2 )](6)+R3[ρ(NH 2 )](5) R3[ʋ(C24C)](30)+R3[δsci(C24CO)](29)+R3[δoop(C24C)](11)+ R3[ oop(c25c24)](10)+r3[ʋ(c25c)](7) R3[ 'ring](42)+r3[ρ(c27h 2 )](18)+R3[ρ(C26H 2 )](8)+R3[ ring](7) +R3[ρ(C28H 2 )](7) R3[δsci(C24CO)](18)+R3[ (NC25C26)](17)+R3[ʋ(C24C)](16) +R3[ρ(C24CO)](16) +R3[ʋ(C25N)](8)+R3[ ring](6) +R3[δoop(C24C)](5) R3[ oop(c25c24)](42)+r3[ oop(c25h)](7)+r3[ 'ring](7)+r3[ ring]( 6)+R3[δoop(C24C)](6)+R3[ρ(NH 2 )](5) R3[ (NC25C26)](27)+R3[ρ(C24CO)](15)+R3[δsci(C24CO)](13)+R3[ ρ(nh 2 )](9)+R3[ ring](8)+r3[ʋ(nh 2 )](7) R3[ ring](33)+r3[ oop(c25c24)](27)+r3[ (NC25C26)](22) R3[ρ(C25NC)](30)+R3[ ring](21)+r3[ 'ring](17)+ R3[ oop(c25c24)](8)+r3[ʋ(nh 2 )](5) [ (C24C)](48)+R3[ 'ring](12)+r3[ oop(c25c24)](12)+r3[δ(nh 2 )](6) +R3[ (NC25C26)](6)+R3[ (NH 2 )](5)
15 Table S4 AIM calculation to determine characteristics (bond length (Å), Angles ( º )) of hydrogen bonds and ellipticity index (ε) around bond critical point (BCP) of NTF-LP cocrystal Interactions (D-H A) d D-H (Å) d H A (Å) d D-A (Å) D-H A( ) r H +r A (Å) ε N13-H21 O x10 2 N38-H37 O x10 2 N38-H37 O x10 2 C28-H35 O x10 2 Table S5 Selective local reactive descriptors of interacting atoms of NTF (API) explaining their reactive sites. Atoms f o k s o k w o k Atoms f + k s + k w + k Atoms f k s k w k 1O O O O O O O O O O O O O O O N N N N N N N N N N N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H Table S6 Selective local reactive descriptors of interacting atoms of LP explaining their reactive sites. Atoms f o k s o k w o k Atoms f + k s + k w + k Atoms f k s k w k 1C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H
16 12H H H H H H H H H N N N O O O O O O
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