Gas-phase protolysis between a neutral Bronsted acid and a neutral Bronsted base?

被引：17

作者：

Catalan, J ^{[1
]}

Palomar, J ^{[1
]}

机构：

[1] Univ Autonoma Madrid, Dept Quim Fis Aplicada, E-28049 Madrid, Spain

来源：

CHEMICAL PHYSICS LETTERS | 1998年 / 293卷 / 5-6期

关键词：

D O I：

10.1016/S0009-2614(98)00833-1

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：

In order to connect the intrinsic basicity and acidity scales neutral molecules with high basicity and acidity are studied by density functional. theory (B3LYP). Where placing the adequate molecules together they would undergo an intrinsic protolysis, and spontaneously the corresponding conjugate acid and base would be generated by a proton transfer process. Our accurate theoretical results bring forward, for the first time, evidence of the above-mentioned type of reactions, and they also show the excellent correlation of both the intrinsic basicity and acidity scales, which were determined independently. (C) 1998 Elsevier Science B.V. All rights reserved.

引用

页码：511 / 514

页数：4

共 18 条

[1] POLARIZABILITY EFFECTS ON THE AQUEOUS-SOLUTION BASICITY OF SUBSTITUTED PYRIDINES [J].

ABBOUD, JLM ;

CATALAN, J ;

ELGUERO, J ;

TAFT, RW .

JOURNAL OF ORGANIC CHEMISTRY, 1988, 53 (06) :1137-1140

[2]

AUE DH, 1979, STABILITIES POSTIVE, V2

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

BECKE, AD .

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

[4]

Bell RP., 1973, PROTON CHEM, V2nd

[5] GAS-PHASE ACIDITIES OF ALCOHOLS [J].

BRAUMAN, JI ;

BLAIR, LK .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1970, 92 (20) :5986-&

[6]

BUTMAN MF, 1984, ZH NEORG KHIM+, V29, P2150

[7]

Catalan J, 1996, J PHYS ORG CHEM, V9, P652, DOI 10.1002/(SICI)1099-1395(199609)9:9<652::AID-POC831>3.0.CO

[8]

2-E

[9] BASICITY AND ACIDITY OF AZOLES - THE ANNELATION EFFECT IN AZOLES [J].

CATALAN, J ;

CLARAMUNT, RM ;

ELGUERO, J ;

LAYNEZ, J ;

MENENDEZ, M ;

ANVIA, F ;

QUIAN, JH ;

TAAGEPERA, M ;

TAFT, RW .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1988, 110 (13) :4105-4111

[10]

CTALAN J, 1996, J PHYS ORG CHEM, V6, P87

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