A Combined Spectroscopic and Computational Study of a High-Spin S = 7/2 Diiron Complex with a Short Iron–Iron Bond

2011 ◽  
Vol 51 (1) ◽  
pp. 728-736 ◽  
Author(s):  
Christopher M. Zall ◽  
Danylo Zherebetskyy ◽  
Allison L. Dzubak ◽  
Eckhard Bill ◽  
Laura Gagliardi ◽  
...  
Keyword(s):  
High Spin ◽  
Computational Study ◽  
Iron Iron

Methylborabenzene ligands in binuclear iron carbonyl derivatives: High spin states and iron–iron multiple bonding

2013 ◽  
Vol 747 ◽  
pp. 106-112 ◽  
Author(s):  
Jianlin Chen ◽  
Shaoling Chen ◽  
Zhiguo Liu ◽  
Hao Feng ◽  
Yaoming Xie ◽  
...  
Keyword(s):  
High Spin ◽  
Iron Carbonyl ◽  
Spin States ◽  
High Spin States ◽  
Multiple Bonding ◽  
Carbonyl Derivatives ◽  
Iron Iron ◽  
Binuclear Iron

scholarly journals THEORETICAL STUDY OF THE [Fe(en)2(NCS)2] COMPLEX WITH REPARAMETERIZED DENSITY FUNCTIONALS

2010 ◽  
Vol 9 (3) ◽  
pp. 432-436
Author(s):  
Yusthinus T. Male ◽  
Djulia Onggo ◽  
Muhamad A. Martoprawiro ◽  
Ismunandar Ismunandar
Keyword(s):  
High Spin ◽  
Hybrid Method ◽  
Density Functional ◽  
Computational Study ◽  
Energy Difference ◽  
Electronic Energy ◽  
Spin States ◽  
High Spin States ◽  
Chemical Studies ◽  
Quantum Chemical Studies

Quantum chemical studies have been carried out on the Fe(en)2(NCS)2 (en = ethylenediamine) complex both in low and high spin states (S = 0 and S = 2) using hybrid exchange-correlation functional (B3LYP) and non-hybrid method (BLYP). Calculations were performed in vacuum and in methanol to study the effect of cis-trans geometry on the structure and energy difference between low-spin (LS) and high-spin (HS) states of iron (II) complexes. Full geometry optimizations of the complexes show that hybrid method consistently gives higher energy difference between LS and HS states than the nonhybrid methods. Calculations with reparameterized density functional theory that showed more reasonable electronic energy splittings in previous research was also carried out. In addition, the computational study of Fe(en)2(NCS)2 in vacuum and methanol with PCM method showed that the complexes tend to adopt cis geometry. This geometry showed much less charge transfer in the substitutions of NCS- ligands compare to trans geometry.   Keywords: Electronic structure, spin states, density functional, frontiers orbitals

scholarly journals High Spin Ground States in Matryoshka Actinide Nanoclusters: A Computational Study

2017 ◽  
Vol 24 (2) ◽  
pp. 347-350 ◽  
Author(s):  
Han-Shi Hu ◽  
Nikolas Kaltsoyannis
Keyword(s):  
High Spin ◽  
Computational Study ◽  
Ground States

A computational study of the Dougherty model for the prediction of high-spin states in organic chemistry

1999 ◽  
Vol 102 (1-6) ◽  
pp. 309-316 ◽  
Author(s):  
Pilar Lafuente ◽  
Juan J. Novoa ◽  
Michael J. Bearpark ◽  
Paolo Celani ◽  
Massimo Olivucci ◽  
...  
Keyword(s):  
Organic Chemistry ◽  
High Spin ◽  
Computational Study ◽  
Spin States ◽  
High Spin States

Evidence for high-spin-to-low-spin transition under pressure in Fe 72 Pt 28 Invar alloy

2000 ◽  
Vol 80 (2) ◽  
pp. 155-163 ◽  
Author(s):  
S. Odin, F. Baudelet, E. Dartyge, J. P
Keyword(s):  
High Spin ◽  
Spin Transition ◽  
Invar Alloy

HIGH SPIN ISOMERS IN 153Er

1980 ◽  
Vol 41 (C10) ◽  
pp. C10-39-C10-42 ◽  
Author(s):  
D. Horn ◽  
G. R. Young ◽  
C. J. Lister ◽  
C. Baktash
Keyword(s):  
High Spin ◽  
Spin Isomers
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