Abstract
Cyanoborane isomers and their acyclic and cyclic oligomers serve as useful models for studying properties of molecules with alternating electron-rich and electron-deficient groups. Static electric properties including electronic dipole moment, polarizability, first and second hyperpolarizabilities of three stable isomeric monomers - boranylmethanenitrile, borazirene and 1-(methanylidyne)borazan-1-ium-2-ide - have been calculated at the MP2, CCSD and CCSD(T) levels using various basis sets. In addition, frequency-dependent (hyper)- polarizabilities of the most stable isomer have been evaluated via the CCSD response theory.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callMore From: Collection of Czechoslovak Chemical Communications
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
