C-cyclopropenylidene (CCPD), an exotic and highly reactive molecule is found in the interstellar medium as well as on the Saturnian natural satellite, Titan. We study CCPD employing computational quantum chemical tools with the GAUSSIAN suite of programs under reliable levels of theory that properly incorporate dispersion forces with the 6-311G++(2d,2p) basis. Further, weakly bound CCPD- dimer and trimer cluster-configurations; and also their clustering and hydration through interactions with water molecules yielding hydrogen-bonded complexes are investigated. The basis-sets are appropriately chosen to embody diffusion and polarization as required for an allegiant hydrogen-bonding description. The ubiquitous hydrogen bonding underlying cluster-formation is investigated as to the strength and emergent geometrical<br/>patterns engendered upon complex formation. Further, spectral responses that unravel interesting trade-offs occurring in the bond-strengths are gauged by characteristic shifts in vibrational frequencies concomitant with salient intensity redistributions. We also explore how the charge distributions in conjunction with molecular electrostatic potential surfaces overlayed on isodensity peripheries directly appraise electron localization.

Cyclopropenylidene: Electronic structure, clusters, hydration and spectral responses

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ACS Fall 2022

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