STUDIES OF STRUCTURE AND CHARACTER DETERMINATION FACTOR IN BF3-H2O, HF-H2O, CXHYZ-H2O (X= 4, 5 Y= 4, 5, 6 Z= N, O, P, S) COMPLEXES

• Main Author: CAHYONO (NIM : 10510062) ; Pembimbing Muhamad A. Martoprawiro, Ph.D, EDI
• Format: Final Project
• Language: Indonesia
• Online Access: https://digilib.itb.ac.id/gdl/view/18361
• Institution: Institut Teknologi Bandung

Computational study have performed to determine characteristic and structure of BF3&#1048576;H2O, <br /> <br /> <br /> <br /> <br /> <br /> <br /> HF&#1048576;H2O, CxHyZ&#1048576;H2O (X= 4, 5 Y= 4, 5, 6 Z= N, O, P, S) complexes. This <br /> <br /> <br /> <br /> <br /> <br /> <br /> calculation perform B3LYP/6-31++G** level theory for geometry optimization. <br /> <br /> <br /> <br /> <br /> <br /> <br /> Characteristic such as electronic energy, binding energy, NBO, AIM, frequencies, and <br /> <br /> <br /> <br /> <br /> <br /> <br /> solvent effect determined using MP2/6-311++G(2d,2p) level theory. This research <br /> <br /> <br /> <br /> <br /> <br /> <br /> result existence of binding orientation of complexes. There are angle deviation <br /> <br /> <br /> <br /> <br /> <br /> <br /> qO = 46° for HF-H2O and BF3-H2O , also qH = 170° for C4H4S-H2O and qH = 20° <br /> <br /> <br /> <br /> <br /> <br /> <br /> for C5H6S-H2O. Interaction orientation has probability that decrease at increasing <br /> <br /> <br /> <br /> <br /> <br /> <br /> energy level. The influencial factor for intermolecular orientation such as donor <br /> <br /> <br /> <br /> <br /> <br /> <br /> atom domain, intermolecular binding energy, interaction stability, frequency change, <br /> <br /> <br /> <br /> <br /> <br /> <br /> vibrational energy base, and orientation state probability. Besides that, majority of binding <br /> <br /> <br /> <br /> <br /> <br /> <br /> energy result comparable with solubility experiment database.