OH-stretching red shifts in bulky hydrogen-bonded alcohols:: Jet spectroscopy and modeling

被引：53

作者：

Cezard, Christine ^{[1
]}

Rice, Corey A. ^{[1
]}

Suhm, Martin A. ^{[1
]}

机构：

[1] Univ Gottingen, Inst Phys Chem, D-37077 Gottingen, Germany

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2006年 / 110卷 / 32期

关键词：

D O I：

10.1021/jp0610362

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The available database for OH-stretching bands of jet-cooled aliphatic alcohol dimers is extended to systems including 1-adamantanol and 2-adamantanol, using a heated pulsed nozzle coupled to an FTIR spectrometer. This database is used to simplify and parametrize the standard Wang et al. AMBER/parm99.dat force field for the prediction of hydrogen-bond-induced red shifts, as it avoids complications due to mode coupling and cooperativity. Apart from subtle chiral recognition effects, the performance of the simple model in describing steric, electronic, and conformational influences on the red shifts is remarkable, as exemplified by predictions for mixed-alcohol dimers. The resulting semiempirical approach can complement quantum chemical calculations, in particular for larger systems, although the good performance is rather specific to red shift predictions.

引用

页码：9839 / 9848

页数：10

共 43 条

[1] Rotational isomerism around the C-O bond in saturated acyclic alcohols - assignment of the experimental IR hydroxyl stretch bands using semiempirical MO and ab initio calculations [J].

Bakke, JM ;

Bjerkeseth, LH .

JOURNAL OF MOLECULAR STRUCTURE, 1997, 407 (01) :27-38

[2] VAPOR-PHASE INFRARED STUDIES OF ALCOHOLS .1. INTRAMOLECULAR INTERACTIONS AND SELF-ASSOCIATION [J].

BARNES, AJ ;

HALLAM, HE ;

JONES, D .

PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 1973, 335 (1600) :97-111

[3] A WELL-BEHAVED ELECTROSTATIC POTENTIAL BASED METHOD USING CHARGE RESTRAINTS FOR DERIVING ATOMIC CHARGES - THE RESP MODEL [J].

BAYLY, CI ;

CIEPLAK, P ;

CORNELL, WD ;

KOLLMAN, PA .

JOURNAL OF PHYSICAL CHEMISTRY, 1993, 97 (40) :10269-10280

[4] INFRARED EXCITATION AND DISSOCIATION OF METHANOL DIMERS AND TRIMERS [J].

BIZZARRI, A ;

STOLTE, S ;

REUSS, J ;

VANDUIJNEVELDTVANDERIJDT, JGCM ;

VANDUIJNEVELDT, FB .

CHEMICAL PHYSICS, 1990, 143 (03) :423-435

[5] A flexible method for calculating vibrational spectra of clusters applied to methanol [J].

Buck, U ;

Siebers, JG .

EUROPEAN PHYSICAL JOURNAL D, 1998, 1 (02) :207-216

[6]

Case D.A., 2004, AMBER 8

[7] APPLICATION OF THE MULTIMOLECULE AND MULTICONFORMATIONAL RESP METHODOLOGY TO BIOPOLYMERS - CHARGE DERIVATION FOR DNA, RNA, AND PROTEINS [J].

CIEPLAK, P ;

CORNELL, WD ;

BAYLY, C ;

KOLLMAN, PA .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1995, 16 (11) :1357-1377

[8] Molecular mechanical models for organic and biological systems going beyond the atom centered two body additive approximation: Aqueous solution free energies of methanol and N-methyl acetamide, nucleic acid base, and amide hydrogen bonding and chloroform/water partition coefficients of the nucleic acid bases [J].

Cieplak, P ;

Caldwell, J ;

Kollman, P .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 2001, 22 (10) :1048-1057

[9] APPLICATION OF RESP CHARGES TO CALCULATE CONFORMATIONAL ENERGIES, HYDROGEN-BOND ENERGIES, AND FREE-ENERGIES OF SOLVATION [J].

CORNELL, WD ;

CIEPLAK, P ;

BAYLY, CI ;

KOLLMAN, PA .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1993, 115 (21) :9620-9631

[10] Rotational isomerism of ethanol and matrix isolation infrared spectroscopy [J].

Coussan, S ;

Bouteiller, Y ;

Perchard, JP ;

Zheng, WQ .

JOURNAL OF PHYSICAL CHEMISTRY A, 1998, 102 (29) :5789-5793

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