Similar Strength of the NH•••O and NH•••S Hydrogen Bonds in Binary Complexes

被引：54

作者：

Andersen, Cecilie L. ^{[1
]}

Jensen, Christine S. ^{[1
]}

Mackeprang, Kasper ^{[1
]}

Du, Lin ^{[1
]}

Jorgensen, Solvejg ^{[1
]}

Kjaergaard, Henrik G. ^{[1
]}

机构：

[1] Univ Copenhagen, Dept Chem, DK-2100 Copenhagen O, Denmark

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2014年 / 118卷 / 46期

关键词：

TRANSFORM INFRARED-SPECTROSCOPY; DIMETHYL ETHER; AB-INITIO; PHASE; ATOMS; TRIMETHYLAMINE; CRYOSOLUTIONS; INTENSITIES; MOLECULES; HALOFORMS;

D O I：

10.1021/jp5086679

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 weakly interacting complexes of dimethylamine with dimethyl ether (DMA-DME) and with dimethylsulfide (DMA-DMS) have been detected in the gas phase using Fourier transform infrared spectroscopy at room temperature. The observed redshift of the fundamental NH-stretching frequency was found to be extremely small with only 5 and 19 cm(-1) for DMA-DME and DMA-DMS, respectively. The experimentally determined integrated absorbance has been combined with a calculated oscillator strength to determine an equilibrium constant of 2 x 10(-3) and 4 x 10(-3) for the DMA-DME and DMA-DMS complexes, respectively. The topological analyses reveal that several hydrogen bond interactions are present in the complexes. The calculated binding energies, geometric parameters, observed redshifts, and topological analyses suggest that oxygen and sulfur are hydrogen bond acceptors of similar strength.

引用

页码：11074 / 11082

页数：9

共 67 条

[1] A simple and efficient CCSD(T)-F12 approximation [J].

Adler, Thomas B. ;

Knizia, Gerald ;

Werner, Hans-Joachim .

JOURNAL OF CHEMICAL PHYSICS, 2007, 127 (22)

[2]

ADMAN E, 1975, P NATL ACAD SCI USA, V72, P4854, DOI 10.1073/pnas.72.12.4854

[3]

Ammal SSC, 1998, J CHEM SOC FARADAY T, V94, P2669

[4]

[Anonymous], ATOMS IN MOLECULES A

[5]

[Anonymous], 1988, CHEM REV

[6]

[Anonymous], J CHEM PHYS

[7]

[Anonymous], THE NATURE OF THE CH

[8] Defining the hydrogen bond: An account (IUPAC Technical Report) [J].

Arunan, Elangannan ;

Desiraju, Gautam R. ;

Klein, Roger A. ;

Sadlej, Joanna ;

Scheiner, Steve ;

Alkorta, Ibon ;

Clary, David C. ;

Crabtree, Robert H. ;

Dannenberg, Joseph J. ;

Hobza, Pavel ;

Kjaergaard, Henrik G. ;

Legon, Anthony C. ;

Mennucci, Benedetta ;

Nesbitt, David J. .

PURE AND APPLIED CHEMISTRY, 2011, 83 (08) :1619-1636

[9] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652

[10] O-H•••S Hydrogen Bonds Conform to the Acid-Base Formalism [J].

Bhattacharyya, Surjendu ;

Bhattacherjee, Aditi ;

Shirhatti, Pranav R. ;

Wategaonkar, Sanjay .

JOURNAL OF PHYSICAL CHEMISTRY A, 2013, 117 (34) :8238-8250

← 1 2 3 4 5 6 7 →