ABINITIO SQM FF CALCULATIONS OF VIBRATIONAL FREQUENCIES OF ACETONITRILE COORDINATED TO LEWIS-ACIDS

被引：5

作者：

ABLAEVA, MA ^{[1
]}

PELMENSHCHIKOV, AG ^{[1
]}

ZHIDOMIROV, GM ^{[1
]}

BURGINA, EB ^{[1
]}

BALTAKHINOV, VP ^{[1
]}

机构：

[1] CATALYSIS INST,NOVOSIBIRSK 630090,USSR

来源：

REACTION KINETICS AND CATALYSIS LETTERS | 1992年 / 47卷 / 01期

关键词：

D O I：

10.1007/BF02063566

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：

Experimental spectra of CH3CN and CD3CN were reproduced by scaling ab initio force constants calculated on HF/3-21G level. Scale factors obtained for acetonitrile molecule were used to calculate vibrational spectra of acetonitrile complexes with Lewis acids, such as AlCl3, AlF3 and Al(OH)3. The observed increase of nu(CN) is due to both the growth in the CN-bond force constant and the kinematic coupling of CN and N-acid bonds.

引用

页码：99 / 104

页数：6

共 11 条

[1]

BLTAKHINOV VP, 1990, MODERN VIBRATIONAL S, P243

[2]

GRIBOV LA, 1989, COMPUTER SIMULATION

[3]

HARITONOV YY, 1964, B AKAD NAUK SSSR, V158, P1412

[4] ON THE UNUSUAL MECHANISM OF LEWIS ACIDITY MANIFESTATION IN HZSM-5 ZEOLITES [J].

MEDIN, AS ;

BOROVKOV, VY ;

KAZANSKY, VB ;

PELMENTSCHIKOV, AG ;

ZHIDOMIROV, GM .

ZEOLITES, 1990, 10 (07) :668-673

[5]

MEDIN AS, 1988, KINET KATAL, V29, P1518

[6] COMBINATION OF THEORETICAL ABINITIO AND EXPERIMENTAL INFORMATION TO OBTAIN RELIABLE HARMONIC FORCE-CONSTANTS - SCALED QUANTUM-MECHANICAL (SQM) FORCE-FIELDS FOR GLYOXAL, ACROLEIN, BUTADIENE, FORMALDEHYDE, AND ETHYLENE [J].

PULAY, P ;

FOGARASI, G ;

PONGOR, G ;

BOGGS, JE ;

VARGHA, A .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1983, 105 (24) :7037-7047

[7] STUDIES OF BONDING IN ACETONITRILE ADDUCTS [J].

PURCELL, KF ;

DRAGO, RS .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1966, 88 (05) :919-&

[8] APPLICATION OF DEUTEROACETONITRILE TO CHARACTERIZE SURFACE APROTIC ACIDIC CENTERS ON HETEROGENEOUS CATALYSTS [J].

SOLTANOV, RI ;

PAUKSHTIS, EA ;

YURCHENKO, EN .

REACTION KINETICS AND CATALYSIS LETTERS, 1987, 34 (02) :421-426

[9]

SVERDLOV LM, 1970, VIBRATIONAL SPECTRA, P460

[10]

TERENIN A, 1968, Z ELEKTROCHEM, V62, P180

← 1 2 →