TY - JOUR
T1 - Peculiar transformations in the C xH xP 4-x (x = 0-4) series
AU - Ivanov, Alexander S.
AU - Bozhenko, Konstantin V.
AU - Boldyrev, Alexander I.
PY - 2012/1/10
Y1 - 2012/1/10
N2 - In the current work, we performed a systematic study of the C xH xP 4-x (x = 0-4) series using an unbiased CK global minimum and low-lying isomers search for the singlet and triplet P 4-C 4H 4 species at the B3LYP/6-31G** level of theory. The selected lowest isomers were recalculated at the CCSD(T)/CBS//B3LYP/6-311++G** level of theory. We found that the transition from a three-dimensional tetrahedron-like structure to a planar structure occurs at x = 3, where planar isomers become much more stable than the tetrahedral structures due to significantly stronger π bonds between carbon atoms in addition to increasing strain energy at the carbon atom in the tetrahedral environment.
AB - In the current work, we performed a systematic study of the C xH xP 4-x (x = 0-4) series using an unbiased CK global minimum and low-lying isomers search for the singlet and triplet P 4-C 4H 4 species at the B3LYP/6-31G** level of theory. The selected lowest isomers were recalculated at the CCSD(T)/CBS//B3LYP/6-311++G** level of theory. We found that the transition from a three-dimensional tetrahedron-like structure to a planar structure occurs at x = 3, where planar isomers become much more stable than the tetrahedral structures due to significantly stronger π bonds between carbon atoms in addition to increasing strain energy at the carbon atom in the tetrahedral environment.
UR - http://www.scopus.com/inward/record.url?scp=84855658247&partnerID=8YFLogxK
U2 - 10.1021/ct200727z
DO - 10.1021/ct200727z
M3 - Article
AN - SCOPUS:84855658247
SN - 1549-9618
VL - 8
SP - 135
EP - 140
JO - Journal of Chemical Theory and Computation
JF - Journal of Chemical Theory and Computation
IS - 1
ER -