A Joint Study on Juglone Metal Complexes by InfraredÂ Spectroscopy and Density Functional Theory Calculations

Mapping Intimacies ◽

10.3390/ecsoc-17-e005 ◽

2013 ◽

Author(s):

Ines Mancini ◽

Andrea Defant ◽

Costantino Tomasi

Keyword(s):

Density Functional Theory ◽

Metal Complexes ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

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Formation of Coinage-Metal···Fullerene Adducts. Evaluation of the Interaction Nature between Triangular Coinage Metal Complexes (M3= Cu, Ag, and Au) and C60through Relativistic Density Functional Theory Calculations

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.8b08417 ◽

2018 ◽

Vol 122 (43) ◽

pp. 25110-25117 ◽

Author(s):

Carolina Olea Ulloa ◽

Miguel Ponce-Vargas ◽

Alvaro Muñoz-Castro

Keyword(s):

Density Functional Theory ◽

Metal Complexes ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

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Vibrational spectra of phthalazine by density functional theory calculations and assignment of its metal complexes

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2004.12.001 ◽

2005 ◽

Vol 717 (1-3) ◽

pp. 171-178 ◽

Author(s):

M. Kurt ◽

Ş. Yurdakul

Keyword(s):

Density Functional Theory ◽

Metal Complexes ◽

Vibrational Spectra ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory

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Density Functional Theory Calculations of Vibrational Circular Dichroism in Transition Metal Complexes: Identification of Solution Conformations and Mode of Chloride Ion Association for (+)-Tris(ethylenediaminato)cobalt(III)†

The Journal of Physical Chemistry A ◽

10.1021/jp015519b ◽

2002 ◽

Vol 106 (14) ◽

pp. 3560-3565 ◽

Author(s):

Teresa B. Freedman ◽

Xiaolin Cao ◽

Daryl A. Young ◽

Laurence A. Nafie

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Density Functional ◽

Ion Association ◽

Chloride Ion ◽

Density Functional Theory Calculations ◽

Vibrational Circular Dichroism ◽

Functional Theory

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Evaluation of exchange-correlation functionals for time-dependent density functional theory calculations on metal complexes

Journal of Computational Chemistry ◽

10.1002/jcc.21385 ◽

2009 ◽

pp. NA-NA ◽

Author(s):

Jason P. Holland ◽

Jennifer C. Green

Keyword(s):

Density Functional Theory ◽

Metal Complexes ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Time Dependent ◽

Functional Theory ◽

Exchange Correlation ◽

Dependent Density

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New azo‐azomethine‐based transition metal complexes: Synthesis, spectroscopy, solid‐state structure, density functional theory calculations and anticancer studies

Applied Organometallic Chemistry ◽

10.1002/aoc.4954 ◽

2019 ◽

Vol 33 (7) ◽

Author(s):

Fatma Sahan ◽

Muhammet Kose ◽

Ceylan Hepokur ◽

Duran Karakas ◽

Mukerrem Kurtoglu

Keyword(s):

Density Functional Theory ◽

Solid State ◽

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Density Functional ◽

Density Functional Theory Calculations ◽

State Structure ◽

Functional Theory ◽

Structure Density

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Four-Component Relativistic Density Functional Theory Calculations of EPR g- and Hyperfine-Coupling Tensors Using Hybrid Functionals: Validation on Transition-Metal Complexes with Large Tensor Anisotropies and Higher-Order Spin–Orbit Effects

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.5b10996 ◽

2015 ◽

Vol 119 (51) ◽

pp. 12892-12905 ◽

Author(s):

Sebastian Gohr ◽

Peter Hrobárik ◽

Michal Repiský ◽

Stanislav Komorovský ◽

Kenneth Ruud ◽

...

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Density Functional ◽

Hyperfine Coupling ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Hybrid Functionals

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Density functional theory calculations for electronic, optoelectronic and thermodynamic properties of dibenzothiophene metal complexes

Materials Research Express ◽

10.1088/2053-1591/ab6922 ◽

2020 ◽

Vol 7 (1) ◽

pp. 016311

Author(s):

Anu ◽

Anurag Srivastava ◽

Mohd Shahid Khan

Keyword(s):

Density Functional Theory ◽

Thermodynamic Properties ◽

Metal Complexes ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory

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Electrochemical, Linear Optical, and Nonlinear Optical Properties and Interpretation by Density Functional Theory Calculations of (4-N,N-Dimethylaminostyryl)-Pyridinium Pendant Group Associated with Polypyridinic Ligands and Respective Multifunctional Metal Complexes (RuIIor ZnII)

Inorganic Chemistry ◽

10.1021/ic900060d ◽

2009 ◽

Vol 48 (17) ◽

pp. 8120-8133 ◽

Author(s):

Frédéric Dumur ◽

Cédric R. Mayer ◽

Khuyen Hoang-Thi ◽

Isabelle Ledoux-Rak ◽

Fabien Miomandre ◽

...

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Metal Complexes ◽

Density Functional ◽

Nonlinear Optical ◽

Density Functional Theory Calculations ◽

Nonlinear Optical Properties ◽

Pendant Group ◽

Functional Theory ◽

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An Investigation of Chlorine Ligands in Transition-Metal Complexes via 35Cl Solid-State NMR and Density Functional Theory Calculations

Inorganic Chemistry ◽

10.1021/ic501004u ◽

2014 ◽

Vol 53 (18) ◽

pp. 9581-9597 ◽

Author(s):

Christopher A. O’Keefe ◽

Karen E. Johnston ◽

Kiplangat Sutter ◽

Jochen Autschbach ◽

Régis Gauvin ◽

...

Keyword(s):

Density Functional Theory ◽

Solid State ◽

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Solid State Nmr ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory

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Is a Non-Transition Element Nitride Ferromagnet Ever Achievable? Indication of the N-N Pairing Instability

Collection of Czechoslovak Chemical Communications ◽

10.1135/cccc20061525 ◽

2006 ◽

Vol 71 (11-12) ◽

pp. 1525-1531 ◽

Author(s):

Wojciech Grochala

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Transition Element ◽

Density Functional Theory Calculations ◽

Functional Theory

The enthalpy of four polymorphs of CaN has been scrutinized at 0 and 100 GPa using density functional theory calculations. It is shown that structures of diamagnetic calcium diazenide (Ca2N2) are preferred over the cubic ferromagnetic polymorph (CaN) postulated before, both at 0 and 100 GPa.

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