A preliminary ab initio investigation of retinal analogs

Raymond A. Poirier, Arpita Yadav, P. Surján

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

Optimized ab initio STO-3G geometries and various properties are presented for the largest protonated retinal Schiff base analog reported to date for ab initio calculations. The results indicate that completion of the cyclohexene ring has little effect on bonding and other properties of the molecule, but simply causes local torsional distortions. Starting with the four double bond analog, the bonding and net charges of the protonated Schiff base end do not alter upon further addition to the chain. The results also indicate that a conformational change around the C6C7 single bond is accompanied by a small red shift which is important in understanding the opsin shift in bacteriorhodopsin.

Original languageEnglish
Pages (from-to)321-329
Number of pages9
JournalJournal of Molecular Structure: THEOCHEM
Volume167
Issue number3-4
DOIs
Publication statusPublished - 1988

Fingerprint

Schiff Bases
imines
analogs
Opsins
Bacteriorhodopsins
red shift
Molecules
Geometry
causes
rings
shift
geometry
molecules
cyclohexene
single bond

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computational Theory and Mathematics
  • Atomic and Molecular Physics, and Optics

Cite this

A preliminary ab initio investigation of retinal analogs. / Poirier, Raymond A.; Yadav, Arpita; Surján, P.

In: Journal of Molecular Structure: THEOCHEM, Vol. 167, No. 3-4, 1988, p. 321-329.

Research output: Contribution to journalArticle

Poirier, Raymond A. ; Yadav, Arpita ; Surján, P. / A preliminary ab initio investigation of retinal analogs. In: Journal of Molecular Structure: THEOCHEM. 1988 ; Vol. 167, No. 3-4. pp. 321-329.
@article{cbe9f0eee49b4736a18ee36fc5179695,
title = "A preliminary ab initio investigation of retinal analogs",
abstract = "Optimized ab initio STO-3G geometries and various properties are presented for the largest protonated retinal Schiff base analog reported to date for ab initio calculations. The results indicate that completion of the cyclohexene ring has little effect on bonding and other properties of the molecule, but simply causes local torsional distortions. Starting with the four double bond analog, the bonding and net charges of the protonated Schiff base end do not alter upon further addition to the chain. The results also indicate that a conformational change around the C6C7 single bond is accompanied by a small red shift which is important in understanding the opsin shift in bacteriorhodopsin.",
author = "Poirier, {Raymond A.} and Arpita Yadav and P. Surj{\'a}n",
year = "1988",
doi = "10.1016/0166-1280(88)80235-5",
language = "English",
volume = "167",
pages = "321--329",
journal = "Computational and Theoretical Chemistry",
issn = "2210-271X",
publisher = "Elsevier BV",
number = "3-4",

}

TY - JOUR

T1 - A preliminary ab initio investigation of retinal analogs

AU - Poirier, Raymond A.

AU - Yadav, Arpita

AU - Surján, P.

PY - 1988

Y1 - 1988

N2 - Optimized ab initio STO-3G geometries and various properties are presented for the largest protonated retinal Schiff base analog reported to date for ab initio calculations. The results indicate that completion of the cyclohexene ring has little effect on bonding and other properties of the molecule, but simply causes local torsional distortions. Starting with the four double bond analog, the bonding and net charges of the protonated Schiff base end do not alter upon further addition to the chain. The results also indicate that a conformational change around the C6C7 single bond is accompanied by a small red shift which is important in understanding the opsin shift in bacteriorhodopsin.

AB - Optimized ab initio STO-3G geometries and various properties are presented for the largest protonated retinal Schiff base analog reported to date for ab initio calculations. The results indicate that completion of the cyclohexene ring has little effect on bonding and other properties of the molecule, but simply causes local torsional distortions. Starting with the four double bond analog, the bonding and net charges of the protonated Schiff base end do not alter upon further addition to the chain. The results also indicate that a conformational change around the C6C7 single bond is accompanied by a small red shift which is important in understanding the opsin shift in bacteriorhodopsin.

UR - http://www.scopus.com/inward/record.url?scp=0342895108&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0342895108&partnerID=8YFLogxK

U2 - 10.1016/0166-1280(88)80235-5

DO - 10.1016/0166-1280(88)80235-5

M3 - Article

VL - 167

SP - 321

EP - 329

JO - Computational and Theoretical Chemistry

JF - Computational and Theoretical Chemistry

SN - 2210-271X

IS - 3-4

ER -