Abstract
AbstractTheoretical calculations using Møller–Plesset perturbation theory (MP2) levels of calculation with a 6‐31++G(d,p) basis set have been performed to determine stable structures and molecular properties for the 1:1 and 1:2 hydrogen complexes involving pyrazine as proton acceptor and RCOOH (R = H, CH3, and C6H5). Six complexes have been characterized as minima as no imaginary frequency was found. As expected, the HO chemical bonds lengths are increased after complexation. For the strongly bound complex, the doubly complexed pyrazine acts as a bridge between the two end molecules while transferring electrons. The vibrational changes that take place in the RCOOH after complexation with pyrazine follow the usual behavior, and the HO stretching frequency is shifted downward whereas its irradiated intensity is much enhanced. As unexpected result, the vibrational modes of the CH stretching of pyrazine has its frequencies shifted to the blue. © 2012 Wiley Periodicals, Inc.
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.
