Molecular structure, IR, Raman and UV-VIS spectra of 2-cyanothiophene and 3-cyanothiophene: A comparative quantum chemical investigation.

Hyperfine structures of 2-cyanothiophene and 3-cyanothiophene: A quantum chemical study

Rotational spectrum, electric dipole moment, quadrupole coupling, and partial r0-structure of 3-cyanothiophene

Abstract The microwave rotational spectrum of the most abundant species of 3-Cyanothiophene was investigated for the ground vibrational state. Rotational constants and centrifugal distortion constants are given. The electric dipole moment components μa and μb and the 14N-quadrupole coupling constant X + = X bb + X cc were determined from the Stark-effect splittings and hfs-splittings respectively. The experimental results are compared to CNDO/2 calculations and are discussed with reference to ring distortion.

J. Wiese

Papers

Rotational Spectrum , Electric Dipole Moment, Quadrupole Coupling , and Partial r0- Structure of 3 -Cyanothiophene

Rotational spectrum, electric dipole moment, quadrupole coupling, and partial r0-structure of 3-cyanothiophene