Recent developments in the method of SQM force fields with application to 1-methyladenine

Research output: Contribution to journalArticle

20 Citations (Scopus)

Abstract

The method of Scaled Quantum Mechanical (SQM) force fields has been reviewed briefly and recent developments to make its use more automatic discussed. Essential features are the definition of internal coordinates by a computer program and also a first version of assigning scale factors automatically. SQM calculations have been applied on three tautomers of the title molecule. Completely optimized geometries include results also with a large basis set, 6-311G(d, p). We find no convincing evidence for the presence of any other tautomer than the N9H imino form.

Original languageEnglish
Pages (from-to)1211-1224
Number of pages14
JournalSpectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Volume53
Issue number8
Publication statusPublished - Jul 30 1997

Fingerprint

tautomers
field theory (physics)
Computer program listings
Molecules
Geometry
computer programs
geometry
molecules
1-methyladenine

Keywords

  • Ab initio
  • Adenines
  • Force fields
  • SQM
  • Tautomerism
  • Vibrational spectra

ASJC Scopus subject areas

  • Spectroscopy

Cite this

@article{5472224db04d43438c268e3730be7b99,
title = "Recent developments in the method of SQM force fields with application to 1-methyladenine",
abstract = "The method of Scaled Quantum Mechanical (SQM) force fields has been reviewed briefly and recent developments to make its use more automatic discussed. Essential features are the definition of internal coordinates by a computer program and also a first version of assigning scale factors automatically. SQM calculations have been applied on three tautomers of the title molecule. Completely optimized geometries include results also with a large basis set, 6-311G(d, p). We find no convincing evidence for the presence of any other tautomer than the N9H imino form.",
keywords = "Ab initio, Adenines, Force fields, SQM, Tautomerism, Vibrational spectra",
author = "G. Fogarasi",
year = "1997",
month = "7",
day = "30",
language = "English",
volume = "53",
pages = "1211--1224",
journal = "Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy",
issn = "1386-1425",
publisher = "Elsevier",
number = "8",

}

TY - JOUR

T1 - Recent developments in the method of SQM force fields with application to 1-methyladenine

AU - Fogarasi, G.

PY - 1997/7/30

Y1 - 1997/7/30

N2 - The method of Scaled Quantum Mechanical (SQM) force fields has been reviewed briefly and recent developments to make its use more automatic discussed. Essential features are the definition of internal coordinates by a computer program and also a first version of assigning scale factors automatically. SQM calculations have been applied on three tautomers of the title molecule. Completely optimized geometries include results also with a large basis set, 6-311G(d, p). We find no convincing evidence for the presence of any other tautomer than the N9H imino form.

AB - The method of Scaled Quantum Mechanical (SQM) force fields has been reviewed briefly and recent developments to make its use more automatic discussed. Essential features are the definition of internal coordinates by a computer program and also a first version of assigning scale factors automatically. SQM calculations have been applied on three tautomers of the title molecule. Completely optimized geometries include results also with a large basis set, 6-311G(d, p). We find no convincing evidence for the presence of any other tautomer than the N9H imino form.

KW - Ab initio

KW - Adenines

KW - Force fields

KW - SQM

KW - Tautomerism

KW - Vibrational spectra

UR - http://www.scopus.com/inward/record.url?scp=30244520618&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=30244520618&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:30244520618

VL - 53

SP - 1211

EP - 1224

JO - Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

JF - Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

SN - 1386-1425

IS - 8

ER -