Research Information System
Spectrochimica Acta Part A-Molecular And Biomolecular Spectroscopy, vol.134, pp.350-360, 2015 (Peer-Reviewed Journal)
Cyproheptadine hydrochloride (CYP HCl) {4-(5H-dibenzo[a,d]-cyclohepten-5-ylidene)-1-methylpiperidine hydrochloride} is a first-generation antihistamine with additional anticholinergic, antiserotonergic,
and local-anesthetic properties. The geometry optimization, Mulliken atomic charges and wavenumber
and intensity of the vibrational bands of all of the possible modes of CYP HCl have been calculated using
ab initio Hartree–Fock (HF) and density functional theory (DFT) employing the B3LYP functional with the
6-311G(d,p) basis set. We have compared the calculated IR and Raman wavenumbers with experimental
data. Quantum-chemical calculations of the geometrical structure, energies, and molecular electrostatic
potential and NBO analysis of CYP HCl have been performed using the B3LYP/6-311G(d,p) method. The
electric dipole moment (l), static polarizability (a) and the first hyperpolarizability (b) values of the title
compound have been computed using HF and DFT methods. The study reveals that the antihistaminic
pharmacological property of CYP HCl has a large b value and, hence, may in general have potential applications in the development of non-linear optical materials. The experimental and calculated results for
CYP HCl have also been compared with those for mianserin HCl.