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• W2012556607 endingPage "2389" @default.
• W2012556607 startingPage "2379" @default.
• W2012556607 abstract "Abstract Singlet–triplet gaps (S–T, ΔE ST ), structural parameters, intramolecular CH insertion reactions, intramolecular NH insertion reactions, intermolecular CH insertion reactions, and intramolecular 1,2‐rearrangements of aminocyanocarbenes (NCCNX 2 , X = H, CH 3 , CF 3 ) have been studied using restricted and unrestricted CCD, CCSD, QCISD, B3LYP, and MP2 methods with the 6‐31G(d), 6‐311+G(d,p), cc‐pVDZ, and cc‐pVTZ basis sets. HCNH 2 , NCCNH 2 , NCCN(CH 3 ) 2 , and NCCN(CF 3 ) 2 have singlet ground states. The ΔE ST values for aminocyanocarbene, N,N ‐(dimethylamino)cyanocarbene, and N,N ‐(ditrifluoromethylamino)cyanocarbene are 29.34, 32.75, and 19.48 kcal/mol, respectively. Aminocyanocarbene, a hydrogen cyanide covalent dimer, is predicted to have higher energy than the dimer (Z)‐C‐cyanomethanimine which is lower in energy than the isomeric ( E )‐ C ‐cyanomethanimine and N ‐cyanomethanimine. The three‐centered transition state connecting singlet aminocyanocarbene with ( Z )‐ C ‐cyanomethanimine is 55.7 kcal/mol higher in energy than the carbene and the transition state connecting the E and Z isomers of C ‐cyanomethanimine is 29.54 kcal/mol higher in energy than the Z isomer. CCSD/cc‐pVDZ predicted the barrier for the intermolecular insertion of singlet aminocyanocarbene into a CH bond of methane to be 35.40 kcal/mol. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006" @default.
• W2012556607 created "2016-06-24" @default.
• W2012556607 creator A5008604971 @default.
• W2012556607 creator A5025550033 @default.
• W2012556607 date "2006-01-01" @default.
• W2012556607 modified "2023-09-25" @default.
• W2012556607 title "Singlet–triplet gaps and insertion reactions of aminocyanocarbenes: A computational study of hydrogen cyanide covalent dimers" @default.
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• W2012556607 doi "https://doi.org/10.1002/qua.21024" @default.
• W2012556607 hasPublicationYear "2006" @default.
• W2012556607 type Work @default.

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