Anharmonic vibrational spectroscopy, NBO charges and global chemical reactivity studies on the charge transfer PDCA−.AHMP+ single crystal using DFT calculations

2018 ◽  
Author(s):  
Mohd Faizan ◽  
Ziya Afroz ◽  
Sheeraz Ahmad Bhat ◽  
Mohamad Jane Alam ◽  
Shabbir Ahmad ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Dft Calculations ◽  
Single Crystal ◽  
Vibrational Spectroscopy ◽  
Chemical Reactivity ◽  
Nbo Charges

scholarly journals Tuning π-Acceptor/σ-Donor Ratio of the 2-Isocyanoazulene Ligand: Non-Fluorinated Rival of Pentafluorophenyl Isocyanide and Trifluorovinyl Isocyanide Discovered

Molecules ◽  
2021 ◽  
Vol 26 (4) ◽  
pp. 981
Author(s):  
Mason D. Hart ◽  
John J. Meyers ◽  
Zachary A. Wood ◽  
Toshinori Nakakita ◽  
Jason C. Applegate ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Coordination Chemistry ◽  
Single Crystal ◽  
13C Nmr ◽  
Quantitative Assessment ◽  
X Ray ◽  
New Class ◽  
Linear Relationships ◽  
Ligand Charge Transfer ◽  
Donor Characteristics

Isocyanoazulenes (CNAz) constitute a relatively new class of isocyanoarenes that offers rich structural and electronic diversification of the organic isocyanide ligand platform. This article considers a series of 2-isocyano-1,3-X2-azulene ligands (X = H, Me, CO2Et, Br, and CN) and the corresponding zero-valent complexes thereof, [(OC)5Cr(2-isocyano-1,3-X2-azulene)]. Air- and thermally stable, X-ray structurally characterized 2-isocyano-1,3-dimethylazulene may be viewed as a non-benzenoid aromatic congener of 2,6-dimethyphenyl isocyanide (2,6-xylyl isocyanide), a longtime “workhorse” aryl isocyanide ligand in coordination chemistry. Single crystal X-ray crystallographic {Cr–CNAz bond distances}, cyclic voltametric {E1/2(Cr0/1+)}, 13C NMR {δ(13CN), δ(13CO)}, UV-vis {dπ(Cr) → pπ*(CNAz) Metal-to-Ligand Charge Transfer}, and FTIR {νN≡C, νC≡O, kC≡O} analyses of the [(OC)5Cr(2-isocyano-1,3-X2-azulene)] complexes provided a multifaceted, quantitative assessment of the π-acceptor/σ-donor characteristics of the above five 2-isocyanoazulenes. In particular, the following inverse linear relationships were documented: δ(13COtrans) vs. δ(13CN), δ(13COcis) vs. δ(13CN), and δ(13COtrans) vs. kC≡O,trans force constant. Remarkably, the net electron withdrawing capability of the 2-isocyano-1,3-dicyanoazulene ligand rivals those of perfluorinated isocyanides CNC6F5 and CNC2F3.

Vibrational spectroscopy and DFT calculations of N,N′-dicyclohexylcarbodiimide

2011 ◽  
Vol 42 (2) ◽  
pp. 230-238 ◽  
Author(s):  
Babur Z. Chowdhry ◽  
Trevor J. Dines ◽  
Stephen A. Leharne ◽  
John P. Ryall ◽  
Iqbal T. Shadi ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Vibrational Spectroscopy

Structural study and characterization of the dipeptide 2-[[5-amino-5-oxo-2-(phenylmethoxycarbonylamino) pentanoyl] amino] acetic acid by vibrational spectroscopy and DFT calculations

2013 ◽  
Vol 1031 ◽  
pp. 110-118 ◽  
Author(s):  
Patricio Leyton ◽  
Carolina Paipa ◽  
Andrés Berrios ◽  
Antonio Zárate ◽  
María Victoria Castillo ◽  
...  
Keyword(s):  
Acetic Acid ◽  
Dft Calculations ◽  
Structural Study ◽  
Vibrational Spectroscopy

scholarly journals The Catalytic Mn2+Sites in the Enolase−Inhibitor Complex:  Crystallography, Single-Crystal EPR, and DFT Calculations

2007 ◽  
Vol 129 (14) ◽  
pp. 4240-4252 ◽  
Author(s):  
Raanan Carmieli ◽  
Todd M. Larsen ◽  
George H. Reed ◽  
Samir Zein ◽  
Frank Neese ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Single Crystal ◽  
Inhibitor Complex

FORMATION OF SURFACE DIPOLES FOR SMALL PALLADIUM CLUSTERS DEPOSITED ON α-(0001)Al2O3

1996 ◽  
Vol 03 (01) ◽  
pp. 973-977 ◽  
Author(s):  
S. OGAWA ◽  
S. ICHIKAWA
Keyword(s):  
Charge Transfer ◽  
Single Crystal ◽  
Work Function ◽  
Probe Method ◽  
Kelvin Probe ◽  
Electronic Interactions ◽  
Palladium Clusters ◽  
Metal Support ◽  
Pd Clusters ◽  
Kelvin Probe Method

The Kelvin-probe method is utilized to measure the work function of a single-crystal aluminum covered with palladium clusters. It is found that formation of interface dipoles occurs by charge transfer from Al 2 O 3 to Pd clusters, particularly for those less than 2 nm in diameter. These results provide valuable clue to the understanding of metal-support electronic interactions, which is important in catalysis.

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