stability and aromaticity in the benzonitrile H 2 O complex with Na+ or Cl
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1 Electronic Supplementary Data A theoretical investigation on the cooperativity effect, reduced density gradient, stability and aromaticity in the benzonitrile H 2 O complex with Na+ or Cl Jiang-Bo Xie a, * & Wen-Jing Shi b a College of Materials Science and Engineering, North University of China, Taiyuan , China xjb209@126.com b The Third Hospital of Shanxi Medical University, Taiyuan , China No. Contents Pg No. 1 Table S1 Interaction energy (E int. (kj/mol)) in binary system 2 2 Table S2 Interaction energy (E int., E int. or E int., kj/mol) and cooperativity energy (E coop., kj/mol) in Na + Benzonitrile(BN) H 2 O at the B3LYP/ G(2d,p) level 2 3 Table S3 Interaction energy (E int., E int. or E int., kj/mol) and cooperativity energy (E coop., kj/mol) in Cl benzonitrile H 2 O ternary system at the B3LYP/ G(2d,p) level 3 4 Table S4 APT (in bold), NBO (in plain) and Mulliken (in italic) charges (e), NBO charge transfers of H 2 O (Q CT (H 2 O), me) for the benzonitrile H 2 O systems at the B3LYP/ G(2d,p) level 3 5 Table S5 APT (in bold), NBO (in plain) and Mulliken (in italic) charges (e), NBO charge transfers of H 2 O (Q CT (H 2 O), me) for the ternary systems with Cl at the B3LYP/ G(2d,p) level 4 6 Table S6 APT (in bold), NBO (in plain) and Mulliken (in italic) charges (e), NBO charge transfers of H 2 O (Q CT (H 2 O), me) for the ternary systems with Na + at the B3LYP/ G(2d,p) level 4 7 Table S7 APT (in bold), NBO (in plain) and Mulliken (in italic) charges (e), NBO charge transfers of H 2 O (Q CT (H 2 O), me) for the ternary systems with Ne(Na) at the B3LYP/ G(2d,p) level 5 8 Table S8 APT (in bold), NBO (in plain) and Mulliken (in italic) charges (e), NBO charge transfers of H 2 O (Q CT (H 2 O), me) for the ternary systems with Ne(Cl) at the B3LYP/ G(2d,p) level 5 9 Table S9 Isotropic (in plain) and anisotropic (in italic) NICS (0, π) and NICS (1) ( δ, ppm) involving the ring and C N bond in the binary and ternary complexes at the B3LYP/ G(2d,p) level 6 10 Table S10 Bond dissociation energy (BDE (kj/mol)) of the C CN bond in the benzonitrile H 2 O (in italic) and Na + benzonitrile H 2 O (in plain) systems at the B3LYP/ G** level 7 11 Table S11 Bond dissociation energy (BDE (kj/mol)) of the C CN bond in Cl benzonitrile H 2 O at the B3LYP/ G(2d,p) level 7 12 Fig. S1 The optimized intermolecular distances and AIM results of binary-system conformations at B3LYP/ G(2d,p) level 8 13 Fig. S2 The optimized structures of the Ne(Na) and Ne(Cl) ternary complexes at the B3LYP/ G(2d,p) level Fig. S3 R cʹ (anisotropic NICS, NICS(1) ternary /NICS(1) binary ) involving the C N bond vs. E coop in the ternary complexes with Na + at the B3LYP/ G(2d,p) level 12 1
2 Table S1 Interaction energy (E int. (kj/mol)) in binary system Complex B3LYP/ G(2d,p) MP2(full)/ G(2d,p) I 19.7 ( 18.4) 20.3 ( 16.4) II 19.0 ( 17.4) 23.4 ( 18.5) III 9.3 ( 7.4) 11.7 ( 7.3) IV 9.1 ( 7.4) 12.8 ( 8.2) V 9.1 ( 7.3) 11.2 ( 7.0) Na + BN(A) ( 150.4) ( 134.4) Na + BN(B) 59.6 ( 56.4) 63.6 ( 53.9) Na + H 2 O ( 102.3) ( 97.9) Cl BN(A) 58.6 ( 56.8) 57.1 ( 56.8) Cl BN(A) 58.6 ( 57.0) 57.4 ( 57.0) Cl H 2 O 61.9 ( 60.5) 59.4 ( 59.2) Table S2 Interaction energy (E int., E int. or E int., kj/mol) and cooperativity energy (E coop., kj/mol) in Na + Benzonitrile(BN) H 2 O at the B3LYP/ G(2d,p) level a Complex E int.(bn H2O) E int.(bn/h2o Na+) E int. E int.(na+ BN H2O) E coop. I-1(Na) 88.5( 87.3) b 174.1( 171.2) b ( 189.3) 11.9 I-2(Na) 135.4( 133.4) c ( 234.2) ( 85.3) I-3(Na) 49.3 ( 46.0) c ( 146.9) ( 91.9) II-1(Na) 31.9( 30.2) 72.5 ( 69.2) ( 85.9) 10.9 III-1(Na) 20.1( 18.3) 163.2( 161.2) ( 168.4) 4.1 IV-1(Na) 20.5( 18.6) 163.8( 161.8) ( 168.7) 4.7 IV-2(Na) 31.2( 29.3) 81.7 ( 78.5) ( 85.4) 1.2 V-1(Na) 20.2( 18.4) 163.4( 161.4) ( 168.4) 4.2 V-2(Na) 30.3( 28.5) 80.8 ( 77.6) ( 84.4) 2.3 a The values in parenthesis are corrected for BSSE; those in bold mean E int.(h2o Na+). b E int.(bn H2O) = E BN H2O Na+ E BN E H2O Na+ ; E int.(h2o Na+) = E BN H2O Na+ E BN H2O E Na+. c E int.(bn Na+) = E BN Na+ H2O E BN E Na+ H2O. 2
3 Table S3 Interaction energy (E int., E int. or E int., kj/mol) and cooperativity energy (E coop., kj/mol) in Cl benzonitrile H 2 O ternary system at the B3LYP/ G(2d,p) level a E int.(bn H2O) E int.(cl BN) E int.(cl H2O) E int.(bn H2O Cl ) E coop. I-1(Cl) b 25.8( 24.6) 64.7 ( 62.9) 84.4 ( 81.2) 1.2 I-2(Cl) b 29.8( 28.3) 68.7 ( 66.9) 88.4( 85.1) 6.2 II-1(Cl) 55.7( 54.0) c 95.3( 93.5) d 61.9( 60.5) 114.3( 109.9) 24.7 III-1(Cl) 50.5( 48.6) c 99.8( 98.0) d 61.8( 60.4) 109.1( 105.0) 19.7 III-2(Cl) 60.9( 59.0) c 110.2( 108.6) d 62.1( 60.8) 119.5( 115.2) 9.7 IV-1(Cl) b 118.0( 116.2) 55.0 ( 53.6) 113.6( 109.8) 3.0 V-1(Cl) 59.5( 57.7) c 109.0( 107.2) d 62.2( 60.8) 118.1( 113.8) 10.7 a The values in parenthesis are corrected for BSSE. b The value of E int.(h2o Cl) in I-1 and II-2 is 7.2 and 3.7 kj/mol, and that of E int.(h2o BN) in IV-1 is 4.4 kj/mol, respectively. c It means E int.(bn (H2O Cl )). d It means E int.(cl (BN H2O)). Table S4 APT (in bold), NBO (in plain) and Mulliken (in italic) charges (e), NBO charge transfers of H 2 O (Q CT (H 2 O), me) for the benzonitrile H 2 O systems at the B3LYP/ G(2d,p) level complex O N H a Q CT (H 2 O) I 0.657, II 0.594, III 0.550, IV 0.534, V 0.551, , , , , , , 0.486, , 0.246, , 0.239, , 0.224, , 0.223, , 0.236,
4 Table S5 APT (in bold), NBO (in plain) and Mulliken (in italic) charges (e), NBO charge transfers of H 2 O (Q CT (H 2 O), me) for the ternary systems with Cl at the B3LYP/ G(2d,p) level complex Cl O N H a H b Q CT I-1(Cl) 0.991, I-2(Cl) 1.002, II-1(Cl) 0.970, III-1(Cl) 0.946, III-2(Cl) 0.978, IV-1(Cl) 0.987, V-1(Cl) 0.968, , , , , , , , a The values of hydrogen atoms in benzonitrile. b The values of hydrogen atoms in H 2 O , , , , , , , , ,0.259, ,0.275, ,0.250, ,0.279, ,0.210, ,0.277, ,0.250, , 0.275, ,0.255, ,0.263, ,0.277, ,0.250, , , , , , , , Table S6 APT (in bold), NBO (in plain) and Mulliken (in italic) charges (e), NBO charge transfers of H 2 O (Q CT (H 2 O), me) for the ternary systems with Na + at the B3LYP/ G(2d,p) level complex Na + O N H a Q CT (H 2 O) I-1(Na) 0.965, I-2(Na) 0.983, I-3(Na) 0.776, II-1(Na) 0.777, III-1(Na) 1.008, IV-1(Na) 1.009, IV-2(Na) 0.777, V-1(Na) 1.009, V-2(Na) 0.777, , , , , , , , , , , , , , , , , , , a The values of hydrogen atom in H 2 O for I and I-1, or in benzonitrile for the other complexes 0.686, 0.520, , 0.267, , 0.256, , 0.257, , 0.242, 0.209, , 0.239, , 0.259, , 0.256, , 0.255, ,0.273,
5 Table S7 APT (in bold), NBO (in plain) and Mulliken (in italic) charges (e), NBO charge transfers of H 2 O (Q CT (H 2 O), me) for the ternary systems with Ne(Na) at the B3LYP/ G(2d,p) level complex Ne O N H a Q CT (H 2 O) I-1(Ne(Na)) 0.000, I-2(Ne(Na)) 0.002, I-3(Ne(Na)) 0.000, II-1(Ne(Na)) 0.000, III-1(Ne(Na)) 0.000, IV-1(Ne(Na)) 0.000, IV-2(Ne(Na)) 0.000, V-1(Ne(Na)) 0.000, V-2(Ne(Na)) 0.000, , , , , , , , , , , , , , , , , , , a The values of hydrogen atom in H 2 O for I and I-1, or in benzonitrile for the other complexes 0.438, 0.486, , 0.220, , 0.214, , 0.239, , 0.222, 0.182, , 0.226, , 0.223, , 0.224, , 0.236, ,0.236, Table S8 APT (in bold), NBO (in plain) and Mulliken (in italic) charges (e), NBO charge transfers of H 2 O (Q CT (H 2 O), me) for the ternary systems with Ne(Cl) at the B3LYP/ G(2d,p) level complex Ne O N H a H b Q CT I-1(Ne(Cl)) 0.001, I-2(Ne(Cl)) 0.001, II-1(Ne(Cl)) 0.001, III-1(Ne(Cl)) 0.003, III-2(Ne(Cl)) 0.001, IV-1(Ne(Cl)) 0.004, V-1(Ne(Cl)) 0.004, a The values of hydrogen atoms in benzonitrile b The values of hydrogen atoms in H 2 O , , , , , , , , , , , , , , , ,0.214, ,0.211, ,0.245, ,0.212, ,0.216, ,0.239, ,0.239, , 0.208, ,0.209, ,0.221, ,0.210, ,0.236, , , , , , , ,
6 Table S9 Isotropic (in plain) and anisotropic (in italic) NICS (0, π) and NICS (1) ( δ, ppm) involving the ring and C N bond in the binary and ternary complexes at the B3LYP/ G(2d,p) level complex NICS(0,π) (ring) NICS(1) (ring) NICS(0,π) (C N bond) NICS(1) (C N bond) I 8.044, , , , II 8.033, , , , III 7.914, , , , IV 7.879, , , , V 7.960, , , , Na + BN(A) 7.929, , , , Na + BN(B) 7.110, , , , I-1(Na) 7.977, , , , I-2(Na) 7.961, , , , I-3(Na) 7.382, , , , II-1(Na) 7.025, , , , III-1(Na) 7.819, , , , IV-1(Na) 7.733, , , , IV-2(Na) 6.995, , , , V-1(Na) 7.837, , , , V-2(Na) 7.012, , , , Cl BN(A) 7.776, , , , Cl BN(B) 7.771, , , , I-1(Cl) 7.781, , , , I-2(Cl) 7.746, , , , II-1(Cl) 7.829, , , , III-1(Cl) 7.808, , , , III-2(Cl) 7.752, , , , V-1(Cl) 7.852, , , ,
7 Table S10 Bond dissociation energy (BDE (kj/mol)) of the C CN bond in the benzonitrile H 2 O (in italic) and Na + benzonitrile H 2 O (in plain) systems at the B3LYP/ G** level I-1(Na) I-2(Na) I-3(Na) II-1(Na) III-1(Na) IV-1(Na) IV-2(Na) V-1(Na) V-2(Na) Table S11 Bond dissociation energy (BDE (kj/mol)) of the C CN bond in Cl benzonitrile H 2 O at the B3LYP/ G(2d,p) level I-1(Cl) I-2(Cl) II-1(Cl) III-1(Cl) III-2(Cl) IV-1(Cl) V-1(Cl)
8 (I) (II) (III) (IV) (V) 8
9 Na + BN(A) Na + BN (B) Na + H 2 O Cl BN(A) 9
10 Cl BN(B) Cl H 2 O Fig. S1 The optimized intermolecular distances and AIM results of binary-system conformations at B3LYP/ G(2d,p) level. 10
11 I-1(Ne(Na)) I-2(Ne(Na)) I-3(Ne(Na)) II-1(Ne(Na)) III-1(Ne(Na)) IV-1(Ne(Na)) IV-2(Ne(Na)) V-1(Ne(Na)) V-2(Ne(Na)) I-1(Ne(Cl)) I-2(Ne(Cl)) II-1(Ne(Cl)) III-1(Ne(Cl)) III-2(Ne(Cl)) IV-1(Ne(Cl)) V-1(Ne(Cl)) : C; : H; : O; : N; : Ne Fig. S2 The optimized structures of the Ne(Na) and Ne(Cl) ternary complexes at the B3LYP/ G(2d,p) level (Ne(Na) and Ne(Cl) mean the ternary complexes with Ne in place of Na + and Cl ). 11
12 Fig. S3 R cʹ (anisotropic NICS, NICS(1) ternary /NICS(1) binary ) involving the C N bond vs. E coop in the ternary complexes with Na + at the B3LYP/ G(2d,p) level. 12
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