Cluster size effects upon stability of adenine-methanolanions. Theoretical study

A. F. Jalbout; L. Adamowicz

doi:10.1016/S0022-2860(01)00753-0

Cluster size effects upon stability of adenine-methanolanions. Theoretical study

A. F. Jalbout, L. Adamowicz

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

11 Scopus citations

Abstract

Rydberg electron transfer spectroscopy (RET) experiments [J. Electr. Spectr. Relat. Phenom. 106 (2000) 141] showed that only after being solvated with three methanol molecules the adenine molecule can form a stable covalent anion. Anions of adenine-methanol complexes (A·M_n, n = 1-3) are investigated in the present work with the use of quantum mechanical calculations. These complexes are good models to study how solvation affects the stability on the adenine anion. It is shown that among several hydrogen-bonded configurations of the A·M_n, n = 1-3, complexes there are systems which can form stable dipole-bound (DB) anions. These systems, however, are not the lowest energy structures. The stability of the covalent anion of A·M₃ is also investigated.

Original language	English (US)
Pages (from-to)	93-101
Number of pages	9
Journal	Journal of Molecular Structure
Volume	605
Issue number	1
DOIs	https://doi.org/10.1016/S0022-2860(01)00753-0
State	Published - Feb 27 2002

Keywords

Adenine-methanol complexe
Dipole-bound anions
Hydrogen-bonded configuration

ASJC Scopus subject areas

Analytical Chemistry
Spectroscopy
Organic Chemistry
Inorganic Chemistry

Access to Document

10.1016/S0022-2860(01)00753-0

Cite this

@article{5db5759282294a218b549c8ed5527932,

title = "Cluster size effects upon stability of adenine-methanolanions. Theoretical study",

abstract = "Rydberg electron transfer spectroscopy (RET) experiments [J. Electr. Spectr. Relat. Phenom. 106 (2000) 141] showed that only after being solvated with three methanol molecules the adenine molecule can form a stable covalent anion. Anions of adenine-methanol complexes (A·Mn, n = 1-3) are investigated in the present work with the use of quantum mechanical calculations. These complexes are good models to study how solvation affects the stability on the adenine anion. It is shown that among several hydrogen-bonded configurations of the A·Mn, n = 1-3, complexes there are systems which can form stable dipole-bound (DB) anions. These systems, however, are not the lowest energy structures. The stability of the covalent anion of A·M3 is also investigated.",

keywords = "Adenine-methanol complexe, Dipole-bound anions, Hydrogen-bonded configuration",

author = "Jalbout, {A. F.} and L. Adamowicz",

note = "Funding Information: This work was supported by the National Science Foundation.",

year = "2002",

month = feb,

day = "27",

doi = "10.1016/S0022-2860(01)00753-0",

language = "English (US)",

volume = "605",

pages = "93--101",

journal = "Journal of Molecular Structure",

issn = "0022-2860",

publisher = "Elsevier",

number = "1",

}

TY - JOUR

T1 - Cluster size effects upon stability of adenine-methanolanions. Theoretical study

AU - Jalbout, A. F.

AU - Adamowicz, L.

N1 - Funding Information: This work was supported by the National Science Foundation.

PY - 2002/2/27

Y1 - 2002/2/27

N2 - Rydberg electron transfer spectroscopy (RET) experiments [J. Electr. Spectr. Relat. Phenom. 106 (2000) 141] showed that only after being solvated with three methanol molecules the adenine molecule can form a stable covalent anion. Anions of adenine-methanol complexes (A·Mn, n = 1-3) are investigated in the present work with the use of quantum mechanical calculations. These complexes are good models to study how solvation affects the stability on the adenine anion. It is shown that among several hydrogen-bonded configurations of the A·Mn, n = 1-3, complexes there are systems which can form stable dipole-bound (DB) anions. These systems, however, are not the lowest energy structures. The stability of the covalent anion of A·M3 is also investigated.

AB - Rydberg electron transfer spectroscopy (RET) experiments [J. Electr. Spectr. Relat. Phenom. 106 (2000) 141] showed that only after being solvated with three methanol molecules the adenine molecule can form a stable covalent anion. Anions of adenine-methanol complexes (A·Mn, n = 1-3) are investigated in the present work with the use of quantum mechanical calculations. These complexes are good models to study how solvation affects the stability on the adenine anion. It is shown that among several hydrogen-bonded configurations of the A·Mn, n = 1-3, complexes there are systems which can form stable dipole-bound (DB) anions. These systems, however, are not the lowest energy structures. The stability of the covalent anion of A·M3 is also investigated.

KW - Adenine-methanol complexe

KW - Dipole-bound anions

KW - Hydrogen-bonded configuration

UR - http://www.scopus.com/inward/record.url?scp=0037181073&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0037181073&partnerID=8YFLogxK

U2 - 10.1016/S0022-2860(01)00753-0

DO - 10.1016/S0022-2860(01)00753-0

M3 - Article

AN - SCOPUS:0037181073

SN - 0022-2860

VL - 605

SP - 93

EP - 101

JO - Journal of Molecular Structure

JF - Journal of Molecular Structure

IS - 1

ER -

Cluster size effects upon stability of adenine-methanolanions. Theoretical study

Abstract

Keywords

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this