TY - JOUR
T1 - Analysis of bonding patterns in the valence isoelectronic series O 3, S3, SO2, and OS2 in terms of oriented quasi-atomic molecular orbitals
AU - Glezakou, Vassiliki Alexandra
AU - Elbert, Stephen T.
AU - Xantheas, Sotiris S.
AU - Ruedenberg, Klaus
PY - 2010/8/26
Y1 - 2010/8/26
N2 - A novel analysis of the chemical bonding pattern in the valence isoelectronic series of triatomic molecules O3, S3, SO2, and OS2 is reported. It is based on examining the bond order matrix elements between the oriented localized molecular orbitals (OLMOs) that are localized on the three individual atoms: left (L), center (C), and right (R). The analysis indicates that there is a (L-C) and (C-R) π-bonding interaction and a (L-R) π-antibonding interaction. It supports the earlier proposed "partial biradical" interpretation of these systems, which had recently been challenged. The degree of biradical character is shown to increase from SO2 to S3 to O3 to OS2.
AB - A novel analysis of the chemical bonding pattern in the valence isoelectronic series of triatomic molecules O3, S3, SO2, and OS2 is reported. It is based on examining the bond order matrix elements between the oriented localized molecular orbitals (OLMOs) that are localized on the three individual atoms: left (L), center (C), and right (R). The analysis indicates that there is a (L-C) and (C-R) π-bonding interaction and a (L-R) π-antibonding interaction. It supports the earlier proposed "partial biradical" interpretation of these systems, which had recently been challenged. The degree of biradical character is shown to increase from SO2 to S3 to O3 to OS2.
UR - http://www.scopus.com/inward/record.url?scp=77955857658&partnerID=8YFLogxK
U2 - 10.1021/jp105025d
DO - 10.1021/jp105025d
M3 - Article
AN - SCOPUS:77955857658
SN - 1089-5639
VL - 114
SP - 8923
EP - 8931
JO - Journal of Physical Chemistry A
JF - Journal of Physical Chemistry A
IS - 33
ER -