Abstract
In this paper we review two theoretical approaches that illustrate the relationships between molecular (hyper)polarizabilities and bondlength alternation (BLA). In one approach, we employ sum-overstates calculations at the INDO-SDCI level on (CH3)2N-(CH=CH)4-CHO, including an external, static, homogeneous electric field that unes the degree of ground-state polarization and BLA. In the second approach, we use a simple semiclassical model, wherein the mixing of valence bond (VB) and charge-transfer (CT) states along a BLA coordinate is treated. Qualitatively, the two approaches give very similar structure-property trends, that are consistent with experimental hyperpolarizability data on donor-acceptor polyenes. The agreement of the calculated trends reflects the importance of VB-CT energetics in determining them.
Sign-in/Register to access full text options 
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 callDisclaimer: 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.
