ISSN print edition: 0366-6352 ISSN electronic edition: 1336-9075 Registr. No.: MK SR 9/7 Published monthly

Theoretical study of diminutive and cooperative effects in triad C₄B₂H₆(HF)₂ complexes

Sara Amiri, Abedien Zabardasti, and Saeed Farhadi

Lorestan University, Khorramabad, Iran

E-mail: zebardasti@yahoo.com

Abstract: Noncovalent dimer and trimer adducts obtained from interaction of nido-C₄B₂H₆ with one and two HF molecules were investigated at MP2/aug-cc-pVTZ computational method. In the trimer adducts, two types of geometrical structures were observed. In one kind, no interaction occurred among HF molecules, while in the other ones HF molecules affected the cluster’s stabilities through their hydrogen bonding. The most stable dimer and trimer complexes were related to those structures in which HF molecules had interaction with C₄B₂H₆ from its basal plane. In the trimer complexes, structure, energy, and the spectral characteristics of C₄B₂H₆–HF dimers were significantly influenced by type of its interaction with secondary HF molecule. The interaction energies illustrated weak diminutive and cooperative effects repeatedly. The most stable complexes displayed cooperative effects, while the most unstable ones displayed diminutive effects. Quantum Theory of Atoms in Molecules (QTAIM) was used to investigate and analyze the essence and types of intermolecular interaction in optimized complexes.

Keywords: Hydrogen bond ; Dihydrogen bond ; Carborane ; Diminutive effect ; Cooperative effects 

Full paper is available at www.springerlink.com.

DOI: 10.1007/s11696-019-00696-y

Chemical Papers 73 (6) 1447–1457 (2019)