Spectroscopy and second hyperpolarizability of odd spin states of acetonitrile: Theoretical study

Multimetallocene complexes ( Cp – M n– Cp ) of Be , Mg and Ca have been considered for the theoretical study of static second hyperpolarizability using a number of DFT functionals. Owing to the cooperative effect in bonding, beryllium forms multiberyllocene complexes ( Cp – Be n– Cp ) which have sufficient thermal stability with respect to dissociation into neutral fragments up to n = 10. On the other hand, multimetallocene complexes of Mg and Ca are found to be stable for n ≤ 5 which may be due to the weaker covalent bonding interaction between the larger metal atoms. The rather small variation of linear and cubic polarizabilities of Cp – Be n– Cp complexes beyond n = 5 arises from the rather weaker charge transfer transitions. The difference in NLO property among the investigated metal complexes arises from the extent of charge transfer from the terminal metal atoms and the distance between them. The charge transfer at longer distances in the ground state of Mg and Ca complexes leads to more intense electronic transition — the spectroscopic parameters of which strongly favors the enhancement of second hyperpolarizability.

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The Effects of Oxidation States, Spin States and Solvents on Molecular Structure, Stability and Spectroscopic Properties of Fe-Catechol Complexes: A Theoretical Study

Advances in Chemical Engineering and Science ◽

10.4236/aces.2017.72011 ◽

2017 ◽

Vol 07 (02) ◽

pp. 137-153 ◽

Cited By ~ 3

Author(s):

Mohammad A. Matin ◽

Mazharul M. Islam ◽

Thomas Bredow ◽

Mohammed Abdul Aziz

Keyword(s):

Molecular Structure ◽

Theoretical Study ◽

Spectroscopic Properties ◽

Oxidation States ◽

Structure Stability ◽

Spin States

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Theoretical study of the second hyperpolarizabilities of three charged states of pentalene. A consideration of the structure-property correlation for the sensitive second hyperpolarizability

Chemical Physics Letters ◽

10.1016/0009-2614(96)01051-2 ◽

1996 ◽

Vol 262 (1-2) ◽

pp. 66-73 ◽

Cited By ~ 42

Author(s):

Masayoshi Nakano ◽

Shinji Kiribayashi ◽

Satoru Yamada ◽

Isamu Shigemoto ◽

Kizashi Yamaguchi

Keyword(s):

Theoretical Study ◽

Structure Property ◽

Second Hyperpolarizability ◽

Property Correlation

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(Salen)Mn(III)-Catalyzed Epoxidation Reaction as a Multichannel Process with Different Spin States. Electronic Tuning of Asymmetric Catalysis: A Theoretical Study

Inorganic Chemistry ◽

10.1021/ic0012221 ◽

2001 ◽

Vol 40 (16) ◽

pp. 4040-4048 ◽

Cited By ~ 43

Author(s):

Yuri G. Abashkin ◽

Jack R. Collins ◽

Stanley K. Burt

Keyword(s):

Asymmetric Catalysis ◽

Theoretical Study ◽

Spin States ◽

Electronic Tuning ◽

Epoxidation Reaction

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Theoretical study on second hyperpolarizability of copper dimer

Synthetic Metals ◽

10.1016/s0379-6779(98)00678-x ◽

1999 ◽

Vol 102 (1-3) ◽

pp. 1562 ◽

Cited By ~ 1

Author(s):

I. Shigemoto ◽

M. Nakano ◽

S. Yamada ◽

M. Nishino ◽

K. Yamaguchi

Keyword(s):

Theoretical Study ◽

Second Hyperpolarizability

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Isomerization Reactions in Anionic Mesoionic Carbene-Borates and Control of Properties and Reactivities in the resulting CoII Complexes through Agostic Interactions

10.26434/chemrxiv.12800168 ◽

2020 ◽

Author(s):

Biprajit Sarkar ◽

Jessica Stubbe ◽

Nicolás I. Neuman ◽

Ross McLellan ◽

Michael G. Sommer ◽

...

Keyword(s):

Metal Complexes ◽

Coordination Sphere ◽

Theoretical Study ◽

Spin States ◽

Secondary Coordination Sphere ◽

Rearrangement Reaction ◽

And Control

A unique rearrangement reaction is presented for borate containing mesoionic carbenes. The corresponding Co<sup>II</sup> complexes display spin states, coordination geeometries and reactivities that are controlled through aogstic interactions on the secondary coordination sphere. A comprehensive NMR spectroscopic, crystallographic, EPR spectroscopic and theoretical study is presented on the ligands and the metal complexes.<br>

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THEORETICAL STUDY ON THE SECOND HYPERPOLARIZABILITY (γ) OF A HOMOGENEOUS MOLECULE IN THE BOND DISSOCIATION PROCESS: ENHANCEMENT OF γ IN THE INTERMEDIATE CORRELATION REGIME

Journal of Nonlinear Optical Physics & Materials ◽

10.1142/s0218863504002031 ◽

2004 ◽

Vol 13 (03n04) ◽

pp. 411-416 ◽

Cited By ~ 2

Author(s):

MASAYOSHI NAKANO ◽

SATORU YAMADA ◽

RYOHEI KISHI ◽

MASAHIRO TAKAHATA ◽

TOMOSHIGE NITTA ◽

...

Keyword(s):

Finite Field ◽

Density Functional ◽

Theoretical Study ◽

Closed Shell ◽

Open Shell ◽

Neutral Systems ◽

Dissociation Process ◽

Second Hyperpolarizability ◽

Bond Dissociation ◽

Neutral Compounds

The variation in the longitudinal second hyperpolarizability (γ) in the bond-dissociation process of a homogeneous molecule ( H 2) is investigated by the finite-field (FF) approach using several ab initio molecular orbital (MO) and density functional (DF) methods. The most accurate methods (UCCSD or RCCSD) employed in this study show that the magnitude of γ value is remarkably enhanced in the intermediate dissociation region, which corresponds to the intermediate correlation regime. Such behavior suggests that the magnitudes of γ values for open-shell neutral compounds in the intermediate correlation regime are remarkably enhanced as compared to the usual closed-shell neutral systems.

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