Novel zinc(II) and copper(II) complexes of a Mannich base derived from lawsone: Synthesis, single crystal X-ray analysis, ab initio density functional theory calculations and vibrational analysis

2012 ◽  
Vol 94 ◽  
pp. 152-163 ◽  
Author(s):  
Amanda P. Neves ◽  
Maria D. Vargas ◽  
Claudio A. Téllez Soto ◽  
Joanna M. Ramos ◽  
Lorenzo do C. Visentin ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Single Crystal ◽  
Ab Initio ◽  
Density Functional ◽  
Mannich Base ◽  
Vibrational Analysis ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
X Ray

scholarly journals Ba3CrN3H: A New Nitride-Hydride with Trigonal Planar Cr4+

2018 ◽  
Author(s):  
Nathaniel W. Falb ◽  
Jennifer N. Neu ◽  
Tiglet Besara ◽  
Jeffrey B. Whalen ◽  
David J. Singh ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Single Crystal ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
Crystal Synthesis

Single crystal synthesis of a new nitride-hydride Ba3CrN3H. X-ray diffraction, nuclear magnetic resonance, and bond-valance sum and density functional theory calculations confirmed the presence and location of the anionic hydrogen in this compound.

X-ray Crystal Structure, Raman Spectroscopy, and Ab Initio Density Functional Theory Calculations on 1,1,3,3-Tetramethylguanidinium Bromide

2010 ◽  
Vol 114 (50) ◽  
pp. 13175-13181 ◽  
Author(s):  
Rolf W. Berg ◽  
Anders Riisager ◽  
Olivier N. Van Buu ◽  
Steffen Buus Kristensen ◽  
Rasmus Fehrmann ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Raman Spectroscopy ◽  
Ab Initio ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
X Ray

scholarly journals Synthesis of dinucleoside acylphosphonites by phosphonodiamidite chemistry and investigation of phosphorus epimerization

2015 ◽  
Vol 11 ◽  
pp. 184-191 ◽  
Author(s):  
William H Hersh
Keyword(s):  
Density Functional Theory ◽  
Single Crystal ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
X Ray Diffraction ◽  
Inversion Barrier ◽  
Functional Theory ◽  
Acyl Chlorides ◽  
X Ray

The reaction of the diamidite, (iPr2N)2PH, with acyl chlorides proceeds with the loss of HCl to give the corresponding acyl diamidites, RC(O)P(N(iPr)2)2 (R = Me (7), Ph (9)), without the intervention of sodium to give a phosphorus anion. The structure of 9 was confirmed by single-crystal X-ray diffraction. The coupling of the diamidites 7 and 9 with 5′-O-DMTr-thymidine was carried out with N-methylimidazolium triflate as the activator to give the monoamidites 3′-O-(P(N(iPr)2)C(O)R)-5′-O-DMTr-thymidine, and further coupling with 3′-O-(tert-butyldimethylsilyl)thymidine was carried out with activation by pyridinium trifluoroacetate/N-methylimidazole. The new dinucleoside acylphosphonites could be further oxidized, hydrolyzed to the H-phosphonates, and sulfurized to give the known mixture of diastereomeric phosphorothioates. The goal of this work was the measurement of the barrier to inversion of the acylphosphonites, which was expected to be low by analogy to the low barrier found in acylphosphines. However, the barrier was found to be high as no epimerization was detected up to 150 °C, and consistent with this, density functional theory calculations give an inversion barrier of over 40 kcal/mol.

Luminescent P-Benzyl Dithienophospholes – A Joint Experimental and Theoretical Investigation

2013 ◽  
Vol 66 (10) ◽  
pp. 1171 ◽  
Author(s):  
Zisu Wang ◽  
Alva Y. Y. Woo ◽  
Thomas Baumgartner
Keyword(s):  
Density Functional Theory ◽  
Single Crystal ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Phenyl Substituent ◽  
Substitution Pattern ◽  
Functional Theory ◽  
X Ray ◽  
X Ray Crystallography ◽  
Sulfide Species

A series of P-benzyl functionalised dithieno[3,2-b:2′,3′-b]phospholes with different substitution pattern at the phosphorus as well as the conjugated scaffold was synthesised and characterised via optical spectroscopy. Single crystal X-ray crystallography was performed on one species. The experimentally observed data were solidified with density functional theory calculations. In contrast to related benzylated P-phenyl phospholium species, the new systems show pronounced photoluminescence in solution, with the exception of the phosphole sulfide species. The observed photophysics could be explained with dominating π→π* transitions, despite the presence of the benzyl group that had been found to quench the fluorescence in the predecessor benzyl system with P-phenyl substituent.

scholarly journals Compression behavior of Sm2Ti2O7-pyrochlore up to 50 GPa: single-crystal X-ray diffraction and density functional theory calculations

2014 ◽  
Vol 59 (36) ◽  
pp. 5278-5282 ◽  
Author(s):  
Björn Winkler ◽  
Alexandra Friedrich ◽  
Wolfgang Morgenroth ◽  
Eiken Haussühl ◽  
Victor Milman ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Single Crystal ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
Compression Behavior ◽  
X Ray

scholarly journals An 80-Carbon Aromatic Saddle Enabled by a Naphthalene-Directed Scholl Reaction

2020 ◽  
Vol 02 (03) ◽  
pp. 248-252
Author(s):  
Sai Ho Pun ◽  
Chi Kit Chan ◽  
Zhifeng Liu ◽  
Qian Miao
Keyword(s):  
Density Functional Theory ◽  
Single Crystal ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
X Ray ◽  
X Ray Crystallography ◽  
Negatively Curved

Synthesis of an unprecedented aromatic saddle consisting of 80 sp2 carbons is enabled by including naphthylene groups in the substrate of the Scholl reaction. The negatively curved polycyclic framework of this aromatic saddle is revealed by the single crystal X-ray crystallography, and its stereodynamics are studied with density functional theory calculations.

scholarly journals Ba3CrN3H: A New Nitride-Hydride with Trigonal Planar Cr4+

2018 ◽  
Author(s):  
Nathaniel W. Falb ◽  
Jennifer N. Neu ◽  
Tiglet Besara ◽  
Jeffrey B. Whalen ◽  
David J. Singh ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Single Crystal ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
Crystal Synthesis

Single crystal synthesis of a new nitride-hydride Ba3CrN3H. X-ray diffraction, nuclear magnetic resonance, and bond-valance sum and density functional theory calculations confirmed the presence and location of the anionic hydrogen in this compound.

scholarly journals Polymorphs of Rb3ScF6: X-ray and Neutron Diffraction, Solid-State NMR, and Density Functional Theory Calculations Study

2021 ◽  
Vol 60 (8) ◽  
pp. 6016-6026
Author(s):  
Aydar Rakhmatullin ◽  
Maxim S. Molokeev ◽  
Graham King ◽  
Ilya B. Polovov ◽  
Konstantin V. Maksimtsev ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Neutron Diffraction ◽  
Solid State Nmr ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
X Ray
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