Calorimetric and computational study of enthalpy of formation of 3,6-dibutanoic-1,2,4,5-tetroxane

被引：2

作者：

Romero, JM

Ayala, DA

Jorge, NL

Gómez-Vara, ME

Castro, EA

Jubert, AH

机构：

[1] INIFTA, Theoret Chem Div, RA-1900 La Plata, Buenos Aires, Argentina

[2] Univ Nacl Nordeste, Area Fisicoquim, Fac Ciencias Exactas Nat & Agrimensura, Corrientes, Argentina

[3] Natl Univ La Plata, Fac Exact Sci & Engn, Dept Chem, CEQUINOR, RA-1900 La Plata, Buenos Aires, Argentina

来源：

BIOORGANIC & MEDICINAL CHEMISTRY | 2005年 / 13卷 / 20期

关键词：

3,6-dibutanoic-1,2,4,5-tetroxane; calorimetric study; theorectical calculations; semiempirical and ab intio calculations;

D O I：

10.1016/j.bmc.2005.05.046

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

A thermochemical method, a rather simple experimental technique, is used to determine the enthalpy of the formation of 3,6-dibutanoic- 1,2,4,5-tetroxane. The study is complemented with suitable theoretical calculations at the semiempirical and ab initio levels. A particular satisfactory agreement between both ways is found for the ab initio calculation at the 6-311 G basis set level. Some possible extensions of the present procedure are pointed out. (c) 2005 Elsevier Ltd. All rights reserved.

引用

页码：5826 / 5829

页数：4

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