A Comparative Molecular Orbital Study of Protonated Adenine Tautomers and Their Intermolecular Interactions

Frank Jordan; Henry Dirk Sostman

doi:10.1021/ja00777a037

A Comparative Molecular Orbital Study of Protonated Adenine Tautomers and Their Intermolecular Interactions

Frank Jordan, Henry Dirk Sostman

Research output: Contribution to journal › Article › peer-review

25 Scopus citations

Abstract

Electronic structures of several neutral and protonated adenine tautomers were calculated using the CNDO/2 and MINDO methods. Substantial changes in net atomic charges and σ and π charge distributions and large increases in ionization potentials were noted upon protonation. The effect of protonation on base-base interactions was qualitatively evaluated taking into account monopole-monopole, monopole-induced dipole, and dispersion terms.

Original language	English (US)
Pages (from-to)	7898-7902
Number of pages	5
Journal	Journal of the American Chemical Society
Volume	94
Issue number	22
DOIs	https://doi.org/10.1021/ja00777a037
State	Published - Nov 1 1972

ASJC Scopus subject areas

Catalysis
Chemistry(all)
Biochemistry
Colloid and Surface Chemistry

Access to Document

10.1021/ja00777a037

Cite this

@article{e534c3bfe4de4b8fa488ac88960367fa,

title = "A Comparative Molecular Orbital Study of Protonated Adenine Tautomers and Their Intermolecular Interactions",

abstract = "Electronic structures of several neutral and protonated adenine tautomers were calculated using the CNDO/2 and MINDO methods. Substantial changes in net atomic charges and σ and π charge distributions and large increases in ionization potentials were noted upon protonation. The effect of protonation on base-base interactions was qualitatively evaluated taking into account monopole-monopole, monopole-induced dipole, and dispersion terms.",

author = "Frank Jordan and Sostman, {Henry Dirk}",

year = "1972",

month = nov,

day = "1",

doi = "10.1021/ja00777a037",

language = "English (US)",

volume = "94",

pages = "7898--7902",

journal = "Journal of the American Chemical Society",

issn = "0002-7863",

publisher = "American Chemical Society",

number = "22",

}

TY - JOUR

T1 - A Comparative Molecular Orbital Study of Protonated Adenine Tautomers and Their Intermolecular Interactions

AU - Jordan, Frank

AU - Sostman, Henry Dirk

PY - 1972/11/1

Y1 - 1972/11/1

N2 - Electronic structures of several neutral and protonated adenine tautomers were calculated using the CNDO/2 and MINDO methods. Substantial changes in net atomic charges and σ and π charge distributions and large increases in ionization potentials were noted upon protonation. The effect of protonation on base-base interactions was qualitatively evaluated taking into account monopole-monopole, monopole-induced dipole, and dispersion terms.

AB - Electronic structures of several neutral and protonated adenine tautomers were calculated using the CNDO/2 and MINDO methods. Substantial changes in net atomic charges and σ and π charge distributions and large increases in ionization potentials were noted upon protonation. The effect of protonation on base-base interactions was qualitatively evaluated taking into account monopole-monopole, monopole-induced dipole, and dispersion terms.

UR - http://www.scopus.com/inward/record.url?scp=0015432731&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0015432731&partnerID=8YFLogxK

U2 - 10.1021/ja00777a037

DO - 10.1021/ja00777a037

M3 - Article

C2 - 5076757

AN - SCOPUS:0015432731

VL - 94

SP - 7898

EP - 7902

JO - Journal of the American Chemical Society

JF - Journal of the American Chemical Society

SN - 0002-7863

IS - 22

ER -

A Comparative Molecular Orbital Study of Protonated Adenine Tautomers and Their Intermolecular Interactions

Abstract

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this