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THEORETICAL STUDY OF HYDROGEN BONDED CLUSTERS OF AMMONIA AND FULMINIC ACID

ABEDIEN ZABARDASTI

Department of Chemistry, Lorestan University, Khoramabad, Iran

Corresponding author.

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SAEID AMANI

Department of Chemistry, Arak University, Arak 38156-879, Iran

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MARYAM SALEHNASSAJ

Department of Chemistry, Arak University, Arak 38156-879, Iran

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, and

ALI H. KIANFARD

Department of Chemistry, Yasuj University, Yasuj, Iran

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https://doi.org/10.1142/S021963360800368XCited by:2 (Source: Crossref)

Abstract

Ab initio and density functional calculations are used to analyze the interaction between a molecule of fulminic acid with one, two, three, and four molecules of ammonia along with a 2:2 complex at B3LYP/6-311++G(d, p) and MP2/6-311++G(d, p) computational levels. Cooperative effect (CE) in terms of stabilization energy of clusters is calculated and discussed as well. For the studied clusters, the CE is increased with increasing cluster size. Red shifts of H–C stretching frequency for complexes involving HCNO as H-donor are predicted. Atom in molecules is used to analyze the cooperative effect on topological parameters.

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