Unveiling the Noncovalent Interaction of Thiazol-2-ylidene and Its Derivatives as N-heterocyclic Carbene with Different Proton Donor Molecules |
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| Authors: | Niharika Keot Bittu Lama Haobam Kisan Singh Himangshu Pratim Bhattacharyya Dr. Manabendra Sarma |
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| Affiliation: | Department of Chemistry, Indian Institute of Technology Guwahati, Assam, 781039 |
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| Abstract: | The importance of noncovalent interaction has gained attention in various domains covering drug and novel catalyst design. The present study mainly characterizes the role of hydrogen bond (H-bond) and other intermolecular interactions in different (1 : 1) complex analogues formed between the N-aryl-thiazol-2-ylidene (YR) and five proton donor (HX) molecules. The analysis of the singlet-triplet energy gap ( ) confirmed the stability of the singlet state for this class of N-aryl-thiazol-2-ylidenes than the triplet state. The interaction energy values of the YR-HX complexes follow the order: YR-NH32O
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| Keywords: | density functional calculations DLPNO-CCSD(T) non-covalent interactions singlet-triplet energy gap SAPT analysis |
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