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Cyclopropenylidene: Clustering and interaction with water molecules

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dc.contributor.author Gobre, V.V.
dc.contributor.author Gejji, S.P.
dc.contributor.author Pathak, R.K.
dc.date.accessioned 2022-09-06T10:37:32Z
dc.date.available 2022-09-06T10:37:32Z
dc.date.issued 2022
dc.identifier.citation Journal of Physical Chemistry A. 126(34); 2022; 5721-5728. en_US
dc.identifier.uri https://doi.org/10.1021/acs.jpca.2c03903
dc.identifier.uri http://irgu.unigoa.ac.in/drs/handle/unigoa/6865
dc.description.abstract Cyclopropenylidene (c-C sub(3)H sub(2), abbreviated CPD) is a highly reactive, planar, partially aromatic carbene discovered in the interstellar medium, and, also recently, in the outer solar system. It is demonstrated herein on cogent quantum chemical grounds that CPD which possesses an electric dipole moment of 3.4 D is capable of forming stable dimer and trimer clusters through hydrogen-bonding. These attributes of CPD are conducive to the formation of stable hydrogen-bonded conformations with one- and two-water molecules. Having determined its consistency with the second-order Moller-Plesset perturbation theory MP2, we employ the Omega B97xD hybrid density functional theory in conjunction with a 6-311++G(2d,2p) basis set for a credible description of noncovalent interactions involved in clustering. Molecular electrostatic potential (MESP) and characteristic vibrational frequency shifts upon clustering are presented. en_US
dc.publisher ACS Publications en_US
dc.subject Chemistry en_US
dc.title Cyclopropenylidene: Clustering and interaction with water molecules en_US
dc.type Journal article en_US
dc.identifier.impf y


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