TY - JOUR
T1 - A theoretical re-evaluation of the heat of formation of phenylcarbene
AU - Nguyen, Thanh Lam
AU - Kim, Gap Sue
AU - Mebel, Alexander M.
AU - Nguyen, Minh Tho
PY - 2001/12/7
Y1 - 2001/12/7
N2 - Singlet-triplet separation and heat of formation of phenylcarbene were calculated by using the B3LYP, RCCSD(T), G2M, G3, CASSCF, CASPT2 and MRCI methods. Our calculated values are 2.5±1 kcal/mol for the singlet-triplet splitting energy, 113.5±1 kcal/mol for the standard heat of formation (ΔHf2980) of singlet phenylcarbene, and 111.0±2 kcal/mol for the standard heat of formation of triplet phenylcarbene. While the singlet-triplet separation is in good agreement with previous theoretical and experimental data, the standard heat of formation of triplet phenylcarbene is about 7-8 kcal/mol higher than the experimental value (103.8±2.2 kcal/mol by Squires et al. [J. Chem. Soc., Perkin Trans. 2 (1999) 2249]).
AB - Singlet-triplet separation and heat of formation of phenylcarbene were calculated by using the B3LYP, RCCSD(T), G2M, G3, CASSCF, CASPT2 and MRCI methods. Our calculated values are 2.5±1 kcal/mol for the singlet-triplet splitting energy, 113.5±1 kcal/mol for the standard heat of formation (ΔHf2980) of singlet phenylcarbene, and 111.0±2 kcal/mol for the standard heat of formation of triplet phenylcarbene. While the singlet-triplet separation is in good agreement with previous theoretical and experimental data, the standard heat of formation of triplet phenylcarbene is about 7-8 kcal/mol higher than the experimental value (103.8±2.2 kcal/mol by Squires et al. [J. Chem. Soc., Perkin Trans. 2 (1999) 2249]).
UR - http://www.scopus.com/inward/record.url?scp=0041418034&partnerID=8YFLogxK
U2 - 10.1016/S0009-2614(01)01252-0
DO - 10.1016/S0009-2614(01)01252-0
M3 - Article
AN - SCOPUS:0041418034
SN - 0009-2614
VL - 349
SP - 571
EP - 577
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 5-6
ER -