C-H•••O hydrogen bonds in liquid cyclohexanone revealed by the vC=O splitting and the vC-H blue shift

被引：63

作者：

Vaz, PD ^{[1
]}

Ribeiro-Claro, PJA ^{[1
]}

机构：

[1] Univ Aveiro, Dept Quim, CICECO, P-3810193 Aveiro, Portugal

来源：

JOURNAL OF RAMAN SPECTROSCOPY | 2003年 / 34卷 / 11期

关键词：

C-H center dot center dot center dot O hydrogen bond; blue shift; vibrational spectroscopy; ab initio calculations;

D O I：

10.1002/jrs.1066

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

The presence of C-H... O hydrogen bonds in liquid cyclohexanone is concluded from a combined theoretical and vibrational spectroscopic study. The two bands present in the nuC=O region, clearly observed in the Raman spectrum, are assigned to 'free' and 'bonded' carbonyl groups from their temperature-dependent and solvent-dependent relative intensities. In addition, a band exhibiting the same intensity dependence in the nuC-H region is tentatively assigned to the blue-shifted nuC-H... (O) mode. Copyright (C) 2003 John Wiley Sons, Ltd.

引用

页码：863 / 867

页数：5

共 32 条

[1] THE CARBONYL STRETCHING FREQUENCY OF CYCLOPENTANONE [J].

ANGELL, CL ;

KRUEGER, PJ ;

LAUZON, R ;

LEITCH, LC ;

NOACK, K ;

SMITH, RJD ;

JONES, RN .

SPECTROCHIMICA ACTA, 1959, 15 (11) :926-931

[2] Rules governing the orientation of the 2'-hydroxyl group in RNA [J].

Auffinger, P ;

Westhof, E .

JOURNAL OF MOLECULAR BIOLOGY, 1997, 274 (01) :54-63

[3] INTERMOLECULAR ASSOCIATION OF CARBONYL COMPOUNDS [J].

BAKER, AW .

JOURNAL OF PHYSICAL CHEMISTRY, 1957, 60 (12) :1660-1661

[4] C-H...O HYDROGEN-BONDING IN SOLUTIONS OF METHYLATED NUCLEIC-ACID BASE ANALOGS AS REVEALED BY NMR [J].

BRUSKOV, VI ;

BUSHUEV, VN ;

OKON, MS ;

SHULYUPINA, NV ;

POLTEV, VI .

BIOPOLYMERS, 1989, 28 (02) :589-604

[5]

CASTINEL C, 1958, B SOC CHIM FR, P807

[6] Improper or classical hydrogen bonding?: A comparative cryosolutions infrared study of the complexes of HCClF2, HCCl2F, and HCCl3 with dimethyl ether [J].

Delanoye, SN ;

Herrebout, WA ;

van der Veken, BJ .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2002, 124 (25) :7490-7498

[7] (HIS)C-EPSILON-H...O=C HYDROGEN-BOND IN THE ACTIVE-SITES OF SERINE HYDROLASES [J].

DEREWENDA, ZS ;

DEREWENDA, U ;

KOBOS, PM .

JOURNAL OF MOLECULAR BIOLOGY, 1994, 241 (01) :83-93

[8] Ab initio density functional theory study of the structure and vibrational spectra of cyclohexanone and its isotopomers [J].

Devlin, FJ ;

Stephens, PJ .

JOURNAL OF PHYSICAL CHEMISTRY A, 1999, 103 (04) :527-538

[9]

FRISCH MJ, 1998, GAUSSIAN 98W REV A 1

[10] NORMAL MODES AND GROUP FREQUENCIES - CONFLICT OR COMPROMISE - IN-DEPTH VIBRATIONAL ANALYSIS OF CYCLOHEXANONE [J].

FUHRER, H ;

JONES, RN ;

MANTSCH, HH ;

KARTHA, VB ;

KRUEGER, PJ .

CHEMICAL REVIEWS, 1972, 72 (05) :439-&

← 1 2 3 4 →