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

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

DESCRIPTION OF HIGH SPIN STATES

1980 ◽  
Vol 41 (C10) ◽  
pp. C10-143-C10-154 ◽  
Author(s):  
A. Faessler
Keyword(s):  
High Spin ◽  
Spin States ◽  
High Spin States

scholarly journals Interplay between Zhang-Rice singlets and high-spin states in a model for doped NiO2 planes

2021 ◽  
Vol 103 (10) ◽  
Author(s):  
Tharathep Plienbumrung ◽  
Maria Daghofer ◽  
Andrzej M. Oleś
Keyword(s):  
High Spin ◽  
Spin States ◽  
High Spin States

High-spin states inSi28from variation after angular-momentum projection

1983 ◽  
Vol 27 (5) ◽  
pp. 2414-2416 ◽  
Author(s):  
W. Bauhoff ◽  
H. Schultheis ◽  
R. Schultheis
Keyword(s):  
Angular Momentum ◽  
High Spin ◽  
Spin States ◽  
Angular Momentum Projection ◽  
High Spin States

Negative-parity high-spin states and a possible magnetic rotation band inPr7659135

2015 ◽  
Vol 92 (5) ◽  
Author(s):  
Ritika Garg ◽  
S. Kumar ◽  
Mansi Saxena ◽  
Savi Goyal ◽  
Davinder Siwal ◽  
...  
Keyword(s):  
High Spin ◽  
Negative Parity ◽  
Magnetic Rotation ◽  
Spin States ◽  
High Spin States ◽  
Rotation Band

On the coexistence of low- and high-spin states in transition metal systems

1990 ◽  
Vol 165-166 ◽  
pp. 229-230 ◽  
Author(s):  
M. Schroter ◽  
P. Entel
Keyword(s):  
Transition Metal ◽  
High Spin ◽  
Spin States ◽  
High Spin States

Shape coexistence and high-spin states in 28Si

1982 ◽  
Vol 114 (6) ◽  
pp. 387-391 ◽  
Author(s):  
I. Ragnarsson ◽  
S. Åberg
Keyword(s):  
High Spin ◽  
Shape Coexistence ◽  
Spin States ◽  
High Spin States

High spin states and isomeric decays in doubly-odd 208Fr

2010 ◽  
Vol 842 (1-4) ◽  
pp. 1-14 ◽  
Author(s):  
D. Kanjilal ◽  
S. Bhattacharya ◽  
A. Goswami ◽  
R. Kshetri ◽  
R. Raut ◽  
...  
Keyword(s):  
High Spin ◽  
Spin States ◽  
High Spin States
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