SEMIEMPIRICAL QUANTUM MECHANICAL STUDIES ON SOME HYDROGEN BONDED SYSTEMS

被引：86

作者：

HOYLAND, JR

KIER, LB

机构：

[1] Columbus Laboratories, Battelle Memorial Institute, Columbus, 43201, Ohio

来源：

THEORETICA CHIMICA ACTA | 1969年 / 15卷 / 01期

关键词：

D O I：

10.1007/BF00526461

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 CNDO/2 method is used to study the hydrogen bond strength in several representative systems. Enthalpies of hydrogen bond formation are generally predicted fairly well although some exceptions are noted. The proton-proton acceptor distances are predicted to be about 10 percent too small in all cases where comparison with experiment can be made. © 1969 Springer-Verlag.

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共 22 条

[1] THERMODYNAMIC PROPERTIES OF THE AMMONIUM ION [J].

ALTSHULLER, AP .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1955, 77 (13) :3480-3481

[2] The molecular structure of hydrogen fluoride [J].

Bauer, SH ;

Beach, JY ;

Simons, JH .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1939, 61 :19-24

[3] NUCLEAR MAGNETIC RESONANCE STUDIES OF HYDROGEN BONDING IN ETHANOL [J].

BECKER, ED ;

LIDDEL, U ;

SHOOLERY, JN .

JOURNAL OF MOLECULAR SPECTROSCOPY, 1958, 2 (01) :1-8

[4] VIBRATION-ROTATION BANDS OF AMMONIA .2. THE MOLECULAR DIMENSIONS AND HARMONIC FREQUENCIES OF AMMONIA AND DEUTERATED AMMONIA [J].

BENEDICT, WS ;

PLYLER, EK .

CANADIAN JOURNAL OF PHYSICS, 1957, 35 (10) :1235-1241

[5]

BRATOZ S, 1967, ADV QUANTUM CHEM, V3, P207

[6]

Giauque W.F., 1939, J AM CHEM SOC, V61, P2626

[7] INFRA-RED SPECTROSCOPIC STUDIES OF HYDROGEN BONDING IN METHANOL, ETHANOL, AND TERT-BUTANOL [J].

LIDDEL, U ;

BECKER, ED .

SPECTROCHIMICA ACTA, 1957, 10 (01) :70-84

[8] The polymerization of gaseous hydrogen and deuterium fluorides [J].

Long, RW ;

Hildebrand, JH ;

Morrell, WE .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1943, 65 :182-187

[9] APPLICATION OF SIGNIFICANT STRUCTURE THEORY TO WATER [J].

MARCHI, RP ;

EYRING, H .

JOURNAL OF PHYSICAL CHEMISTRY, 1964, 68 (02) :221-&

[10]

MOROKUMA K, 1968, J CHEM PHYS, V48, P2275