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

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26 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
General Chemistry
Biochemistry
Colloid and Surface Chemistry

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10.1021/ja00777a037

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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",

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AU - Sostman, Henry Dirk

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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.

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

Abstract

ASJC Scopus subject areas

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