Experimental and Theoretical Investigations of Structural Trends for Selenium(IV)
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1 Experimental and Theoretical Investigations of Structural Trends for Selenium(IV) Imides and Oxides: X-ray Structure of Se 3 (NAd) 2 Tiina Maaninen, Heikki M. Tuononen, Gabriele Schatte, Reijo Suontamo, Jussi Valkonen, Risto Laitinen, and Tristram Chivers Supporting Information Table S1. B3PW91/6-31G* Optimized Bond Lengths (Å) and Angles ( ) of Sulfonyl Amines RNSO 2, and Sulfinyl and Seleninyl Amines RNEO (E = S, Se; R = H, Me, t Bu, SiMe 3 ; A = H, C, Si) Table S2. B3PW91/6-31G* Optimized Bond Lengths (Å) and Angles ( ) of Sulfur and Selenium Diimide Dimers RNE(µ-NR) 2 ENR (E = S, Se; R = H, Me, t Bu, SiMe 3 ; A = H, C, Si) in all-cis-conformation (conformation a, see Scheme 1) Table S3. B3PW91/6-31G* Optimized Bond Lengths (Å) and Angles ( ) of Sulfinyl and Seleninyl Amine Dimers OE(µ-NR) 2 EO (E = S, Se; R = H, Me, t Bu, SiMe 3 ; A = H, C, Si) in all-cis-conformation (conformation a, see Scheme 1) Table S4. B3PW91/6-31G* Optimized Bond Lengths (Å) and Angles ( ) of OSe(µ- NR) 2 ENR (E = S, Se; R = H, Me, t Bu, SiMe 3 ) in all-cis-conformation (conformation a, see Scheme 1)
2 Table S5. B3PW91/6-31G* Optimized Bond Lengths (Å) and Angles ( ) of Various Cycloaddition Products in all-cis-conformation (conformation a, see Scheme 1) (A = O, N) Table S6. The MP2/cc-pVDZ//B3PW91/6-31G*, CCSD/cc-pVDZ//B3PW91/6-31G*, and CCSD(T)/cc-pVDZ//B3PW91/6-31G* Total Energies (a.u.) of RNSO x (x = 1, 2) and RNSeO Including the ZPE Corrections (a.u.) Table S7. The MP2/cc-pVDZ//B3PW91/6-31G*, CCSD/cc-pVDZ//B3PW91/6-31G*, and CCSD(T)/cc-pVDZ//B3PW91/6-31G* Total Energies (a.u.) of RNE(µ-NR) 2 ENR (E = S, Se) Including the ZPE Corrections (a.u.) Table S8. The MP2/cc-pVDZ//B3PW91/6-31G*, CCSD/cc-pVDZ//B3PW91/6-31G*, and CCSD(T)/cc-pVDZ//B3PW91/6-31G* Total Energies (a.u.) of OE(µ-NR) 2 EO (E = S, Se) Including the ZPE Corrections (a.u.) Table S9. The MP2/cc-pVDZ//B3PW91/6-31G*, CCSD/cc-pVDZ//B3PW91/6-31G*, and CCSD(T)/cc-pVDZ//B3PW91/6-31G* Total Energies (a.u.) of OSe(µ-NR) 2 ENR (E = S, Se) Including the ZPE Corrections (a.u.) Table S10. The MP2/cc-pVDZ//B3PW91/6-31G*, CCSD/cc-pVDZ//B3PW91/6-31G*, and CCSD(T)/cc-pVDZ//B3PW91/6-31G* Total Energies (a.u.) of O 2 S(µ-NR) 2 SeNR and RNS(µ-NR) 2 SeNR Including the ZPE Corrections (a.u.) Table S11. The MP2/cc-pVTZ//B3PW91/6-31G*, CCSD/cc-pVTZ//B3PW91/6-31G*, and CCSD(T)/cc-pVTZ//B3PW91/6-31G* Total Energies (a.u.) of HNSO x (x = 1,2), HNSeO, HNENH, HNE(µ-NH) 2 ENH, OE(µ-NH) 2 EO, O 2 S(µ-NH) 2 SeNH, and OSe(µ- NH) 2 ENH (E = S, Se) Including the ZPE Corrections (a.u.)
3 Table S12. BSSE Uncorrected ( E) and Corrected ( E BSSE ) Cyclodimerization and Cycloaddition Reaction Energies (kj mol 1 ) Calculated at the CCSD(T)/ccpVTZ//B3PW91/6-31G* Level of Theory
4 S1 Table S1. B3PW91/6-31G* Optimized Bond Lengths (Å) and Angles ( ) of Sulfonyl Amines RNSO 2, and Sulfinyl and Seleninyl Amines RNEO (E = S, Se; R = H, Me, t Bu, SiMe 3 ; A = H, C, Si) Molecule Conformation r(en) r(eo) r(na) NEO ENA RNSO 2 H d d Me d d t Bu d d SiMe d d RNSO H anti syn exptl. a 1.512(5) 1.451(5) 1.029(10) 120.4(5) 115.8(10) Me anti syn exptl. b t Bu anti syn SiMe 3 anti syn exptl. c 1.508(5) 1.444(4) 1.750(6) 122.5(10) 133.9(9) RNSeO H anti syn Me anti syn t Bu anti syn SiMe 3 anti syn a Ref. 46 b Ref. 47. c Ref. 45. d Mean value.
5 S2 Table S2. B3PW91/6-31G* Optimized Bond Lengths (Å) and Angles ( ) of Sulfur and Selenium Diimide Dimers RNE(µ-NR) 2 ENR (E = S, Se; R = H, Me, t Bu, SiMe 3 ; A = H, C, Si) in all-cis-conformation (conformation a, see Scheme 1) a Molecule r(en c ) r(en) r(n c A) r(na) EN c E N c EN c NEN c τ ENEN RNE(µ-NR) 2 ENR E = S H Me t Bu SiMe E = Se H Me t Bu SiMe a Endocyclic nitrogen atoms are denoted by a subscript c.
6 S3 Table S3. B3PW91/6-31G* Optimized Bond Lengths (Å) and Angles ( ) of Sulfinyl and Seleninyl Amine Dimers OE(µ-NR) 2 EO (E = S, Se; R = H, Me, t Bu, SiMe 3 ; A = H, C, Si) in all-cis-conformation (conformation a, see Scheme 1) Molecule r(en) r(eo) r(na) ENE NEN OEN τ ENEN OE(µ-NR) 2 EO E = S H Me t Bu SiMe E = Se H Me t Bu exptl. a, b SiMe a Ref. 11. b Mean values.
7 S4 Table S4. B3PW91/6-31G* Optimized Bond Lengths (Å) and Angles ( ) of OSe(µ-NR) 2 ENR (E = S, Se; R = H, Me, t Bu, SiMe 3 ) in all-cis-conformation (conformation a, see Scheme 1) a Molecule r(sen c ) r(en c ) r(en) r(seo) SeN c E N c SeN c N c EN c NEN c τ SeNEN OSe(µ-NR) 2 ENR E = S H Me t Bu SiMe E = Se H Me t Bu exptl. b,c SiMe a Endocyclic nitrogen atoms are denoted by a subscript c. b Ref. 14. c Mean values.
8 S5 Table S5. B3PW91/6-31G* Optimized Bond Lengths (Å) and Angles ( ) of Various Cycloaddition Products in all-cis-conformation (conformation a, see Scheme 1) (A = O, N) a Molecule r(sen c ) r(sn c ) r(sen) r(sa) SeN c S N c SeN c N c SN c NSeN c NSN c τ SeNSN O 2 S(µ-NR) 2 SeNR H b Me b t Bu b exptl. b, c SiMe b RNS(µ-NR) 2 SeNR H Me t Bu SiMe a Endocyclic nitrogen atoms are denoted by a subscript c. b Ref. 14. c Mean values.
9 S6 Table S6. The MP2/cc-pVDZ//B3PW91/6-31G*, CCSD/cc-pVDZ//B3PW91/6-31G*, and CCSD(T)/cc-pVDZ//B3PW91/6-31G* Total Energies (a.u.) of RNSO x (x = 1, 2) and RNSeO Including the ZPE Corrections (a.u.) Molecule Conformation MP2 CCSD CCSD(T) ZPE RNSO 2 H Me t Bu SiMe RNSO H anti syn Me anti syn t Bu anti syn SiMe 3 anti syn RNSeO H anti syn Me anti syn t Bu anti syn SiMe 3 anti syn
10 S7 Table S7. The MP2/cc-pVDZ//B3PW91/6-31G*, CCSD/cc-pVDZ//B3PW91/6-31G*, and CCSD(T)/cc-pVDZ//B3PW91/6-31G* Total Energies (a.u.) of RNE(µ-NR) 2 ENR (E = S, Se) Including the ZPE Corrections (a.u.) a Molecule MP2 CCSD CCSD(T) ZPE Molecule MP2 ZPE RNS(µ-NR) 2 SNR R = H a R = t Bu a b b c c d d e e R = Me a R = SiMe 3 a b b c c d d e e RNSe(µ-NR) 2 SeNR R = H a R = t Bu a b b c c d d e e R = Me a R = SiMe 3 a b b c c d d e e a For the denotation of different conformations, see Scheme 1.
11 S8 Table S8. The MP2/cc-pVDZ//B3PW91/6-31G*, CCSD/cc-pVDZ//B3PW91/6-31G*, and CCSD(T)/cc-pVDZ//B3PW91/6-31G* Total Energies (a.u.) of OE(µ-NR) 2 EO (E = S, Se) Including the ZPE Corrections (a.u.) a Molecule MP2 CCSD CCSD(T) ZPE Molecule MP2 CCSD CCSD(T) ZPE OS(µ-NR) 2 SO OSe(µ-NR) 2 SeO R = H a R = H a b b c c d d e e R = Me a R = Me a b b c c d d e e R = t Bu a R = t Bu a b b c c d d e e R = SiMe 3 a R = SiMe 3 a b b c c d d e e a For the denotation of different conformations, see Scheme 1.
12 S9 Table S9. The MP2/cc-pVDZ//B3PW91/6-31G*, CCSD/cc-pVDZ//B3PW91/6-31G*, and CCSD(T)/cc-pVDZ//B3PW91/6-31G* Total Energies (a.u.) of OSe(µ-NR) 2 ENR (E = S, Se) Including the ZPE Corrections (a.u.) a Molecule MP2 CCSD CCSD(T) ZPE Molecule MP2 ZPE OSe(µ-NR) 2 SNR R = H a R = t Bu a b b c c d d e e R = Me a R = SiMe 3 a b b c c d d e e OSe(µ-NR) 2 SeNR R = H a R = t Bu a b b c c d d e e R = Me a R = SiMe 3 a b b c c d d e e a For the denotation of different conformations, see Scheme 1.
13 S10 Table S10. The MP2/cc-pVDZ//B3PW91/6-31G*, CCSD/cc-pVDZ//B3PW91/6-31G*, and CCSD(T)/cc-pVDZ//B3PW91/6-31G* Total Energies (a.u.) of O 2 S(µ-NR) 2 SeNR and RNS(µ-NR) 2 SeNR (E = S, Se) Including the ZPE Corrections (a.u.) a Molecule MP2 CCSD CCSD(T) ZPE Molecule MP2 ZPE O 2 S(µ-NR) 2 SeNR R = H a R = t Bu a b b c c R = Me a R = SiMe 3 a b b c c RNS(µ-NR) 2 SeNR R = H a R = t Bu a b b c c d d e e f f R = Me a R = SiMe 3 a b b c c d d e e f f a For the denotation of different conformations, see Scheme 1.
14 S11 Table S11. The MP2/cc-pVTZ//B3PW91/6-31G*, CCSD/cc-pVTZ//B3PW91/6-31G*, and CCSD(T)/cc-pVTZ//B3PW91/6-31G* Total Energies (a.u.) of HNSO x (x = 1,2), HNSeO, HNENH, HNE(µ-NH) 2 ENH, OE(µ-NH) 2 EO, O 2 S(µ-NH) 2 SeNH, and OSe(µ- NH) 2 ENH (E = S, Se) Including the ZPE Corrections (a.u.) a Molecule Conformation MP2 CCSD CCSD(T) ZPE HNSO syn HNSeO syn HNSO HNSNH syn,syn HNSeNH syn,syn HNS(µ-NH) 2 SNH a HNSe(µ-NH) 2 SeNH a HNS(µ-NH) 2 SeNH a OS(µ-NH) 2 SO a OSe(µ-NH) 2 SeO a O 2 S(µ-NH) 2 SeNH a OSe(µ-NH) 2 SNH a OSe(µ-NH) 2 SeNH a a For the denotation of different conformations, see Scheme 1.
15 S12 Table S12. BSSE Uncorrected ( E) and Corrected ( E BSSE ) Cyclodimerization and Cycloaddition Reaction Energies (kj mol 1 ) Calculated at the CCSD(T)/ccpVTZ//B3PW91/6-31G* Level of Theory a Reaction E E BSSE E BSSE 2HNSNH HNS(µ-NH) 2 SNH HNSeNH HNSe(µ-NH) 2 SeNH HNSNH + HNSeNH HNS(µ-NH) 2 SeNH HNSO OS(µ-NH) 2 SO HNSeO OSe(µ-NH) 2 SeO HNSO 2 + HNSeNH O 2 S(µ-NH) 2 SeNH HNSeO + HNSNH OSe(µ-NH) 2 SNH HNSeO + HNSeNH OSe(µ-NH) 2 SeNH a Values include unscaled zero point energy corrections.
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