Article Per Year (5 Year)
p-Index From 2019 - 2024
0
P-Index
This Author published in this journals
All Journal Jurnal Matematika & Sains
Muhamad Abdulkadir Martoprawiro
Kelompok Keilmuan Kimia Anorganik dan Fisik, Fakultas Matematika dan Ilmu Pengetahuan Alam, Institut Teknologi Bandung
Mathematics

Published : 1 Documents Claim Missing Document
Claim Missing Document
Check
Articles

Found 1 Documents
Search

 1 
Studi Teoretis Struktur Elektronik dan Sifat Transisi Spin Kompleks [Fe(dpa)2(NCS)2] Yusthinus Thobias Male; Djulia Onggo; Muhamad Abdulkadir Martoprawiro; Ismunandar Ismunandar
Jurnal Matematika & Sains Vol 14, No 3 (2009)
Publisher : Institut Teknologi Bandung

Show Abstract | Download Original | Original Source | Check in Google Scholar

Abstract

The computational method B3LYP*/6-31G(d) has been used for predicting the mononuclear spin transition (ST) complexes properties, i.e. [Fe(dpa)2(NCS)2] with cis and trans isomers. Computational results showed that in vacuum and methanol, cis-[Fe(dpa)2(NCS)2] isomer gave a reasonable value of ∆Eel for ST. In methanol, the cis isomer was more stabilized because that isomer showing more higher dipole moments (21,59 D) than the trans isomer and unsubstituted complex, [Fe(dpa)3]2+ (5,70 and 0,03 D). This results showed that if those complexes were synthesized, in the ambient temperature they have high spin properties but only cis-[Fe(dpa)2(NCS)2] isomer has ST properties. Analysis of main atomic orbitals populations showed that the electronic ground bands and the next ground bands are assigned to ligand-to-ligand charge-transfer (LLCT) transitions because of the charge transfer from NCS-ligand to the main ligand. It can be concluded that computational method B3LYP*/6-31G(d) gives more predictive power to mononuclear ST complex.
Co-Authors Djulia Onggo Ismunandar Yusthinus T. Male