Interaction Between Organic Acids and Aluminium Hydroxide

被引：0

作者：

Gomaa, Fathia ^{[1
]}

Mahmoud, Abdel Aziz ^{[2
]}

Atta, Diaa ^{[2
]}

Ibrahim, Medhat ^{[2
]}

Elhaes, Hanan ^{[3
]}

机构：

[1] Ain Shams Univ, Fac Women Arts Sci & Educ, Dept Chem, Cairo 11757, Egypt

[2] Natl Res Ctr, Spect Dept, 33 El Bohouth St, Giza 12622, Egypt

[3] Ain Shams Univ, Fac Women Arts Sci & Educ, Dept Phys, Cairo 11757, Egypt

来源：

ENERGY AND ENVIRONMENT FOCUS | 2016年 / 5卷 / 04期

关键词：

Acetic Acid; Benzoic Acids; Aluminium Hydroxide and B3LYP/6-31g(d; p);

D O I：

10.1166/eef.2016.1232

中图分类号：

TE [石油、天然气工业]; TK [能源与动力工程];

学科分类号：

0807 ; 0820 ;

摘要：

The acetic acid and benzoic acids are chosen as model molecules to study their possible interactions with aluminium hydroxide. Three schemes have been examined for interaction, namely Van der Waal, unidentate complex and bidentate complex interactions. B3LYP/6-31g(d,p) is used to calculate optimized structure, total dipole moment, HOMO/LUMO band gap energy and vibrational frequencies. Results indicate that band gap energy has decreased as a result of interaction while the bond length LC-O decreased with an increase in L-C=O bond length. The C=O asymmetric stretching of the carboxyl group is shifted toward lower wavenmbers as a result of interaction between the studied acids and aluminium hydroxide.

引用

页码：330 / 333

页数：4

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