Mehdi Esrafili
Laboratory of Theoretical Chemistry, Department of Chemistry, University of Maragheh, Maragheh 5513864596, Iran
[ 1 ] - Microsolvation of NO2+ in Helium: An Ab Initio Study on NO2+-Hen Clusters (n ≤ 7)
In this study, the interaction between NO2+ cation and Hen (n = 1-7) clusters is investigated by means of ab initio calculations at MP2/aug-cc-pVTZ and QCISD/aug-cc-pVTZ computational levels. The first and second solvation shells were obtained while N atom of NO2+ interacts with five and two He atoms, respectively. Stabilizat...
[ 2 ] - Interplay Between Lithium Bonding and Halogen Bonding in F3CX•••YLi•••NCCN and F3CX•••NCCN•••LiY Complexes (X = Cl, Br; Y = CN, NC)
MP2 calculations with cc-pVTZ basis set were used to analyze intermolecular interactions in F3CX···YLi···NCCN and F3CX···NCCN···LiY triads (X = Cl, Br; Y = CN, NC) which are connected via halogen and lithium bonds. Those complexes with the role of LiY as halogen acceptor and lithium donor show cooperativity with energy values ranging between -1.97 and -2.92 kJ mol...
[ 3 ] - A theoretical survey on strength and characteristics of F•••F, Br•••O and Br•••Br interactions in solid phase
A quantum chemical investigation was carried out to study the properties of intermolecular F•••F, Br•••Br and Br•••O interactions in crystalline 1-bromo-2,3,5,6-tetrafluoro-nitrobenzene (BFNB). This system was selected to mimic the halogen-halogen as well as halogen bonding interactions found within crystal structures as well as within biological systems. We found that fluorine atoms have weak ...
[ 4 ] - بررسی نظری احیای گاز NO بر روی نانوقفس های B12N12 و B11N12C
امروزه آلودگی هوا یکی از مهم ترین مشکل های زیست محیطی است که بیش تر کشورهای در حال توسعه با آن روبرو هستند. در این مطالعه، با استفاده از محاسبه های نظریه ی تابعیت چگالی، مکانیسم احیای گاز NO بر روی بسترهای B12N12 و B11N12C بررسی می شود. مسیر پیشنهادی برای این مکانیسم به صورت ...
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