TY - JOUR
T1 - An Extended INDO-CI Study on Protonated Retinal Schiff-Base
AU - Sugimoto, Tohru
AU - Kishi, Yoshio
AU - Ito, Etsuro
AU - Suzuki, Hideo
PY - 1990/1/1
Y1 - 1990/1/1
N2 - The bond lengths, bond orders, electron densities and optical absorption of the ground state of retinal forming a protonated Schiff-base linkage with a lysine residue (PRSB-Lys) are calculated using the extended INDO-CI molecular orbital method, and the result is compared with the previous one obtained by the π-electron approximation. It is, thus, shown that the π-electron system of PRSB-Lys is appreciably polarized, and that the σ – π interaction in PRSB-Lys is too large to be neglected when a C-C bond in its polyene chain is twisted. It is also shown that the negative counter point-charge exerts influence on the π-electron distribution in a similar way to that shown by the π-electron approximation.
AB - The bond lengths, bond orders, electron densities and optical absorption of the ground state of retinal forming a protonated Schiff-base linkage with a lysine residue (PRSB-Lys) are calculated using the extended INDO-CI molecular orbital method, and the result is compared with the previous one obtained by the π-electron approximation. It is, thus, shown that the π-electron system of PRSB-Lys is appreciably polarized, and that the σ – π interaction in PRSB-Lys is too large to be neglected when a C-C bond in its polyene chain is twisted. It is also shown that the negative counter point-charge exerts influence on the π-electron distribution in a similar way to that shown by the π-electron approximation.
UR - http://www.scopus.com/inward/record.url?scp=0344782336&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0344782336&partnerID=8YFLogxK
U2 - 10.1143/JPSJ.59.3780
DO - 10.1143/JPSJ.59.3780
M3 - Article
AN - SCOPUS:0344782336
SN - 0031-9015
VL - 59
SP - 3780
EP - 3790
JO - Journal of the Physical Society of Japan
JF - Journal of the Physical Society of Japan
IS - 10
ER -