Structural and spectroscopic study of 3,6-dibutanoic-1,2,4,5-tetroxane

被引：0
|
作者：
Romero, JM
Profeta, MI
Jorge, NL
Gómez-Vara, ME
Castro, EA
Jubert, AH
机构：
[1] INIFTA, Theoret Chem Div, RA-1900 La Plata, Argentina
[2] Univ Nacl Nordeste, FACENA, Area Fisicoquim, RA-3400 Corrientes, Argentina
[3] Fac Exact Sci, Dept Chem, CEQUINOR, RA-1900 La Plata, Argentina
[4] Fac Engn, RA-1900 La Plata, Argentina
来源：
MOLECULAR SIMULATION | 2005年 / 31卷 / 14-15期
关键词：
molecular dynamics; UV spectra; density functional theory levels; chemotherapy; ANTIMALARIAL ACTIVITY; QINGHAOSU; DISPIRO-1,2,4,5-TETRAOXANES; RESISTANCE; RESURGENCE; MALARIA;
D O I：
10.1080/08927020500271250
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：
This paper deals with the synthesis of 3,6-dibutanoic-1,2,4,5-tetroxane and the theoretical study of its IR and UV spectra as well as the determination of its optimized molecular structure. Theoretical calculations are performed at the molecular dynamics (MD), molecular mechanics, semi empirical, ab initio and density functional theory (DFT) levels. The different structural and electronic effects determining the molecular stability of the conformers are discussed in a comparative fashion.
引用
收藏
页码：1075 / 1081
页数：7
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