Theoretical study and atoms in molecule analysis of hydrogen bonded clusters of ammonia and isocyanic acid

被引：17

作者：

Zabardasti, Abedien ^{[1
]}

Amani, Saeid ^{[2
]}

Solimannejad, Mohammad ^{[2
]}

Salehnassaj, Maryam ^{[2
]}

机构：

[1] Lorestan Univ, Dept Chem, Khorramabad, Iran

[2] Arak Univ, Dept Chem, Arak 38156879, Iran

来源：

STRUCTURAL CHEMISTRY | 2009年 / 20卷 / 06期

关键词：

Hydrogen bond clusters; Cooperative effect; Isocyanic acid; WATER; HNCO;

D O I：

10.1007/s11224-009-9513-1

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Ab initio and density functional calculations were used to analyze the interaction between a molecule of the isocyanic acid with 1 up to 4 molecules of ammonia at the B3LYP/6-311++G(d,p) and MP2/6-311++G(d, p) computational levels. The cooperative effect is increased with the increasing size of studied clusters. Red shifts of the H-N stretching frequency for complexes involving the isocyanic acid as an H-donor were predicted. Atom in molecules was used to analyze cooperative effects on topological parameters.

引用

收藏

页码：1087 / 1092

页数：6

相关论文

共 50 条

[31] Theoretical Study of the Synergistic Effect of Hydroxymethanesulfonic Acid With Ammonia/Methylamine/Dimethylamine/Water in the Clustering [J].

Chen, Dong-Ping ;

Ma, Wen ;

Yang, Chun-Hong ;

Li, Ming ;

Zhou, Zhao-Zhen ;

Zhang, Yang ;

Wang, Xi-Cun ;

Quan, Zheng-Jun .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2025, 125 (08)

[32] Theoretical analysis toward better description of the wavenumber shifts of the OH stretch of hydrogen-bonded water [J].

Kitamura, Yukichi ;

Torii, Hajime .

JOURNAL OF RAMAN SPECTROSCOPY, 2022, 53 (10) :1785-1792

[33] Theoretical Study on the Size Dependence of Ground-State Proton Transfer in 1-Naphthol-Ammonia Clusters [J].

Shimizu, Toshihiko ;

Miyazaki, Mitsuhiko ;

Fujii, Masaaki .

JOURNAL OF PHYSICAL CHEMISTRY A, 2016, 120 (36) :7167-7174

[34] A theoretical study on the size-dependence of ground-state proton transfer in phenol-ammonia clusters [J].

Shimizu, Toshihiko ;

Hashimoto, Kenro ;

Hada, Masahiko ;

Miyazaki, Mitsuhiko ;

Fujii, Masaaki .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2018, 20 (05) :3265-3276

[35] Quantum Monte Carlo simulations of selected ammonia clusters (n=2-5): Isotope effects on the ground state of typical hydrogen bonded systems [J].

Curotto, E. ;

Mella, Massimo .

JOURNAL OF CHEMICAL PHYSICS, 2010, 133 (21)

[36] Theoretical analysis of hydrogen bonding in catechol-n(H2O) clusters (n=0...3) [J].

Gomez-Zaleta, Berenice ;

Gomez-Balderas, Rodolfo ;

Hernandez-Trujillo, Jesus .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2010, 12 (18) :4783-4790

[37] Assessing citric acid-derived luminescent probes for pH and ammonia sensing: A comprehensive experimental and theoretical study [J].

Placer, Lorena ;

Estevez, Laura ;

Lavilla, Isela ;

Pena-Pereira, Francisco ;

Bendicho, Carlos .

ANALYTICA CHIMICA ACTA, 2021, 1186

[38] Structures, Hydration, and Electrical Mobilities of Bisulfate Ion-Sulfuric Acid-Ammonia/Dimethylamine Clusters: A Computational Study [J].

Tsona, Narcisse T. ;

Henschel, Henning ;

Bork, Nicolai ;

Loukonen, Ville ;

Vehkamaki, Hanna .

JOURNAL OF PHYSICAL CHEMISTRY A, 2015, 119 (37) :9670-9679

[39] Thermodynamic and theoretical study on hydrogen bonded binary mixtures of isomeric butanols with o-toluidine at T = (303.15 to 318.15) K [J].

Sekhar, M. Chandra ;

Sankar, M. Gowni ;

Venkatesulu, A. .

JOURNAL OF MOLECULAR LIQUIDS, 2015, 209 :428-439

[40] 1H Solid State NMR Study of Poly(methacrylic acid) Hydrogen-Bonded Complexes [J].

Fortier-McGill, Blythe ;

Toader, Violeta ;

Reven, Linda .

MACROMOLECULES, 2012, 45 (15) :6015-6026

← 1 2 3 4 5 →