TY - JOUR AU - Joshi, Bhawani Datt AU - Khadka, Janga Bahadur AU - Bhatt, Atamram PY - 2018/04/09 Y2 - 2024/03/28 TI - Structure, Electronic And Vibrational Study of 7-Methyl-2,3-Dihydro-(1,3)Thiazolo(3,2-A) Pyrimidin-5-One by Using Density Functional Theory JF - Journal of Institute of Science and Technology JA - J. Inst. Sci. Tech. VL - 22 IS - 2 SE - Research Articles DO - 10.3126/jist.v22i2.19589 UR - https://www.nepjol.info/index.php/JIST/article/view/19589 SP - 1-11 AB - <p class="Default"> We have presented molecular structure and vibrational wavenumber assignments of 7-methyl-2,3-dihydro-(1,3)thiazolo(3,2-a)pyrimidin-5-one. Both <em>ab initio </em>Hartree-Fock and density functional theory employing 6-311++G(d,p) basis set have been used for the calculations. The scaled values of the calculated vibrational frequencies were used for assignments on the basis of potential energy distribution. The structure-activity relation has been interpreted by mapping molecular electrostatic potential surface. Electronic properties have been analyzed by using time dependent density functional theory (TD-DFT) for both gaseous and solvent phase. The calculated HOMO (highest occupied molecular orbital) and LUMO (lowest unoccupied molecular orbital) energy values show that the charge transfer occurs within the molecule.</p><p class="Default"> <strong>Journal of Institute of Science and Technology</strong></p><p><em>Volume 22, Issue 2, January 2018, Page: 1-11</em></p><p><em> </em></p> ER -