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Fariba Mohammadian-Sabet

Bio: Fariba Mohammadian-Sabet is an academic researcher from University of Maragheh. The author has contributed to research in topics: Ab initio & Natural bond orbital. The author has an hindex of 17, co-authored 39 publications receiving 699 citations.

Papers
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TL;DR: In this article, the possibility of formation of cyclic (SHX) 3 complexes was investigated by MP2/aug-cc-pVTZ calculations, where X = F, Cl, CN, NC, CCH, OH, OCH 3 and NH 2.

54 citations

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TL;DR: In this paper, a detailed analysis on structure, interaction energy and nature of bifurcated chalcogen bonds formed between XCY molecule (X = O, S; Y = S, Se and Te) and 1, 2-dihydroxybenzene or 1,2-dimethoxybenzinene was presented.

53 citations

Journal ArticleDOI
TL;DR: In this article, the authors investigated the cooperativity between the S···N(C) bond and the hydrogen/lithium/halogen bond interactions in O2S···NCX·NCH and O2s···CNX···CNH triads (X=H, Li, Cl, and Br).
Abstract: Ab initio calculations were performed to investigate the cooperativity between the S···N(C) bond and the hydrogen/lithium/halogen bond interactions in O2S···NCX···NCH and O2S···CNX···CNH triads (X=H, Li, Cl, and Br). To understand the properties of the systems better, the corresponding dyads are also studied. It is evident that the lithium bond has a bigger influence on the chalcogen bond than vice versa. The results indicate that the enhanced interaction energies of the S···N(C) and X···N(C) interactions in the triad increase in the order NCCl < NCBr < NCH < NCLi and CNCl < CNBr < CNH < CNLi. This is the order of the increasing positive electrostatic potential V S,max on the X atom. The nature of S···N(C) and X···N(C) interactions of the complexes is unveiled by energy decomposition analysis and natural bond orbital (NBO) theory. The cooperativity between both types of interaction is chiefly caused by the electrostatic effects.

50 citations

Journal ArticleDOI
TL;DR: Energy decomposition analysis indicated that the dominant attraction energy originates in the electrostatic term which is larger for the Se complexes than for the S counterparts, but the attractive polarization and dispersion components also make an important contribution to the interaction energy for the single-electron chalcogen bond interactions.
Abstract: Ab initio calculations have been carried out to investigate the σ-hole interaction in XHY···CH3 and XHY···CH2CH3 complexes, where X = F, Cl, Br and Y = S, Se. This interaction, termed “single-electron chalcogen bond interaction” was analyzed in terms of geometric, interaction energies and electronic features of the complexes. This interaction is a weak one, with an interaction energy that varies from a minimum of -1.7 kcal mol-1 for BrHS···CH3 to -6.0 kcal mol-1 for FHSe···CH2CH3 at the CCSD(T)/aug-cc-pVTZ level of theory. Energy decomposition analysis indicated that the dominant attraction energy originates in the electrostatic term which is larger for the Se complexes than for the S counterparts. However, the attractive polarization and dispersion components also make an important contribution to the interaction energy for the single-electron chalcogen bond interactions.

43 citations

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TL;DR: In this paper, the cooperative effects in linear (OCS)n and (OCSe)n clusters were analyzed in terms of geometric, energetic and 17 O nuclear magnetic resonance (NMR) parameters and electron charge density properties of the clusters.
Abstract: Chalcogen bonding, a Lewis acid-Lewis base attractive interaction in which a chalcogen atom (O, S, Se or Te) acts as the Lewis acid, plays a critical roles in fields as diverse as molecular biology, drug design and material engineering. In this work, ab initio calculations are per- formed to analyze the cooperative effects in linear (OCS)n and (OCSe)n clusters, where n = 2-8. These cooperative effects are analyzed in terms of geometric, energetic and 17 O nuclear magnetic resonance (NMR) parameters and electron charge density properties of the clusters. The results of electron density analysis reveal that the capacity of the OCS and OCSe clusters to concentrate electrons at the S��� O and Se��� O critical points, respectively, enhances considerably with cluster size. The results also indicate that the magnitude of cooperative effects is more important for OCSe than for OCS clusters.

37 citations


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TL;DR: The specific advantages brought up by a design based on the use of the halogen bond will be demonstrated in quite different fields spanning from material sciences to biomolecular recognition and drug design.
Abstract: The halogen bond occurs when there is evidence of a net attractive interaction between an electrophilic region associated with a halogen atom in a molecular entity and a nucleophilic region in another, or the same, molecular entity. In this fairly extensive review, after a brief history of the interaction, we will provide the reader with a snapshot of where the research on the halogen bond is now, and, perhaps, where it is going. The specific advantages brought up by a design based on the use of the halogen bond will be demonstrated in quite different fields spanning from material sciences to biomolecular recognition and drug design.

2,582 citations

Journal ArticleDOI
TL;DR: The strongest chalcogen-bonding interactions were found to be at least as strong as conventional H-bonds, but unlike H- bonds, surprisingly independent of the solvent.
Abstract: Favorable molecular interactions between group 16 elements have been implicated in catalysis, biological processes, and materials and medicinal chemistry. Such interactions have since become known as chalcogen bonds by analogy to hydrogen and halogen bonds. Although the prevalence and applications of chalcogen-bonding interactions continues to develop, debate still surrounds the energetic significance and physicochemical origins of this class of σ-hole interaction. Here, synthetic molecular balances were used to perform a quantitative experimental investigation of chalcogen-bonding interactions. Over 160 experimental conformational free energies were measured in 13 different solvents to examine the energetics of O···S, O···Se, S···S, O···HC, and S···HC contacts and the associated substituent and solvent effects. The strongest chalcogen-bonding interactions were found to be at least as strong as conventional H-bonds, but unlike H-bonds, surprisingly independent of the solvent. The independence of the confo...

333 citations