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Titolo:
SOLVENT EFFECTS ON MOLECULAR-SPECTRA .1. NORMAL-PRESSURE AND TEMPERATURE MONTE-CARLO SIMULATIONS OF THE STRUCTURE OF DILUTE PYRIMIDINE IN WATER
Autore:
ZENG J; CRAW JS; HUSH NS; REIMERS JR;
Indirizzi:
UNIV SYDNEY,DEPT PHYS & THEORET CHEM SYDNEY NSW 2006 AUSTRALIA UNIV SYDNEY,DEPT BIOCHEM SYDNEY NSW 2006 AUSTRALIA
Titolo Testata:
The Journal of chemical physics
fascicolo: 3, volume: 99, anno: 1993,
pagine: 1482 - 1495
SICI:
0021-9606(1993)99:3<1482:SEOM.N>2.0.ZU;2-X
Fonte:
ISI
Lingua:
ENG
Soggetto:
ALPHA,OMEGA-DIPYRIDYL TRANS-POLYENES; PERIODIC BOUNDARY-CONDITIONS; FREE-ENERGY CALCULATIONS; ELECTRON-TRANSFER; AQUEOUS-SOLUTIONS; LIQUID WATER; ATOMIC CHARGES; COMPUTER-SIMULATION; POTENTIAL FUNCTIONS; REACTION-FIELD;
Tipo documento:
Review
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Citazioni:
131
Recensione:
Indirizzi per estratti:
Citazione:
J. Zeng et al., "SOLVENT EFFECTS ON MOLECULAR-SPECTRA .1. NORMAL-PRESSURE AND TEMPERATURE MONTE-CARLO SIMULATIONS OF THE STRUCTURE OF DILUTE PYRIMIDINE IN WATER", The Journal of chemical physics, 99(3), 1993, pp. 1482-1495

Abstract

In this series, our aim is to develop a new scheme based upon a perturbation expansion of the weak intermolecular interactions for the solvent (solvatochromatic) shift of the center of an electronic absorptionband in a condensed phase, It is tested by calculation of the shift of the 1(n,pi) absorption and fluorescence spectra of pyrimidine in water. Herein, NPT-ensemble Monte Carlo simulations are performed to determine the structure of dilute pyrimidine in water at 25-degrees-C and1 atm. pressure. Six different intermolecular effective pair potentials are used to produce a wide range of hydrogen-bond structures ranging from 0 to 2 hydrogen bonds per pyrimidine molecule, suitable for subsequent investigations into the correlation of spectral shift with solvent structure. One potential obtained using Kollman's Lennard-Jones parameters combined with ab initio electrostatic-potential charges produces the most accurate potential function; this correctly reproduces the observed enthalpy of hydration and partial specific volume of pyrimidine, and produces a chemically reasonable description of the hydrogen-bond structure.

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Documento generato il 24/11/20 alle ore 11:25:32