Vibrational spectroscopy and DFT calculations of di-amino acid peptides: α- and β-N-acetyl-L-Asp-L-Glu in the solid state

2009 ◽  
Vol 40 (6) ◽  
pp. 661-669 ◽  
Author(s):  
Nighat Kausar ◽  
Bruce D. Alexander ◽  
Trevor J. Dines ◽  
Robert Withnall ◽  
Babur Z. Chowdhry
Keyword(s):  
Amino Acid ◽  
Solid State ◽  
Dft Calculations ◽  
Vibrational Spectroscopy

Vibrational spectroscopy and DFT calculations of di-amino acid cyclic peptides. Part I: cyclo(Gly-Gly), cyclo(L-Ala-L-Ala) and cyclo(L-Ala-Gly) in the solid state and in aqueous solution

2009 ◽  
Vol 40 (11) ◽  
pp. 1478-1497 ◽  
Author(s):  
Andrew P. Mendham ◽  
Trevor J. Dines ◽  
Martin J. Snowden ◽  
Babur Z. Chowdhry ◽  
Robert Withnall
Keyword(s):  
Aqueous Solution ◽  
Amino Acid ◽  
Solid State ◽  
Dft Calculations ◽  
Vibrational Spectroscopy ◽  
Cyclic Peptides

Vibrational spectroscopy and DFT calculations of amino acid derivatives:N-acetyl-L-Asp andN-acetyl-L-Glu in the solid state

2009 ◽  
Vol 40 (6) ◽  
pp. 670-678 ◽  
Author(s):  
Nighat Kausar ◽  
Bruce D. Alexander ◽  
Trevor J. Dines ◽  
Robert Withnall ◽  
Babur Z. Chowdhry
Keyword(s):  
Amino Acid ◽  
Solid State ◽  
Dft Calculations ◽  
Vibrational Spectroscopy

Vibrational spectroscopy and DFT calculations of the di-amino acid peptide l-aspartyl-l-glutamic acid in the zwitterionic state

2009 ◽  
Vol 11 (30) ◽  
pp. 6389 ◽  
Author(s):  
Nighat Kausar ◽  
Trevor J. Dines ◽  
Babur Z. Chowdhry ◽  
Bruce D. Alexander
Keyword(s):  
Amino Acid ◽  
Dft Calculations ◽  
Glutamic Acid ◽  
Vibrational Spectroscopy ◽  
Amino Acid Peptide

scholarly journals Impacts of hydrogen bonding interactions with Np(v/vi)O2Cl4 complexes: vibrational spectroscopy, redox behavior, and computational analysis

2020 ◽  
Vol 49 (20) ◽  
pp. 6854-6866 ◽  
Author(s):  
Mikaela M. Pyrch ◽  
Jennifer L. Bjorklund ◽  
James M. Williams ◽  
Daniel L. Parr IV ◽  
Sara E. Mason ◽  
...  
Keyword(s):  
Raman Spectroscopy ◽  
Hydrogen Bonding ◽  
Solid State ◽  
Dft Calculations ◽  
Vibrational Spectroscopy ◽  
Computational Analysis ◽  
Cyclic Voltammograms ◽  
Redox Behavior ◽  
Hydrogen Bonding Interactions ◽  
Solid State Materials

Crystallization of neptunyl(v) tetrachlorides over neptunyl(vi) species occurs simultaneously with charge assisted hydrogen bonding in our solid state materials, which we explored by DFT calculations, cyclic voltammograms, and Raman spectroscopy.

IR/Raman spectroscopy and DFT calculations of cyclic di-amino acid peptides. Part III: comparison of solid state and solution structures of cyclo(L-Ser-L-Ser)

2009 ◽  
Vol 40 (11) ◽  
pp. 1508-1520 ◽  
Author(s):  
Andrew P. Mendham ◽  
Trevor J. Dines ◽  
M. J. Snowden ◽  
Robert Withnall ◽  
Babur Z. Chowdhry
Keyword(s):  
Raman Spectroscopy ◽  
Amino Acid ◽  
Solid State ◽  
Dft Calculations ◽  
Solution Structures

X-ray Structure Refinement and Vibrational Spectroscopy of Ca8Gd2 (PO4)6 O2

2013 ◽  
Vol 12 (10) ◽  
pp. 719-726
Author(s):  
R. Ayadi ◽  
Mohamed Boujelbene ◽  
T. Mhiri
Keyword(s):  
Solid State ◽  
General Formula ◽  
Vibrational Spectroscopy ◽  
Powder Diffraction ◽  
Infrared Spectra ◽  
Solid State Reaction ◽  
Structure Refinement ◽  
Unit Cell ◽  
Cell Group ◽  
X Ray

The present paper is interested in the study of compounds from the apatite family with the general formula Ca10 (PO4)6A2. It particularly brings to light the exploitation of the distinctive stereochemistries of two Ca positions in apatite. In fact, Gd-Bearing oxyapatiteCa8 Gd2 (PO4)6O2 has been synthesized by solid state reaction and characterized by X-ray powder diffraction. The site occupancies of substituents is0.3333 in Gd and 0.3333 for Ca in the Ca(1) position and 0. 5 for Gd in the Ca (2) position.  Besides, the observed frequencies in the Raman and infrared spectra were explained and discussed on the basis of unit-cell group analyses.

Insight into the formation of H-bonds propagating the monomeric zinc complexes of a tridentate reduced Schiff base to form an infinite chain

CrystEngComm ◽  
2021 ◽  
Author(s):  
Mainak Karmakar ◽  
Antonio Frontera ◽  
Shouvik Chattopadhyay
Keyword(s):  
Schiff Base ◽  
Solid State ◽  
Dft Calculations ◽  
Zinc Complexes ◽  
Infinite Chain ◽  
State Structure ◽  
Computational Tools ◽  
Solid State Structure ◽  
Reduced Schiff Base ◽  
Insight Into

The formation of an infinite 1D assembly is governed by the H-bonding interactions in the solid state structure of the two zinc complexes. It has been analyzed energetically using DFT calculations and several computational tools.

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

scholarly journals Iron(II) complexes of dimethyltriazacyclophane

2018 ◽  
Vol 74 (12) ◽  
pp. 1641-1649
Author(s):  
Wei-Tsung Lee ◽  
Matthias Zeller ◽  
David Upp ◽  
Yuliya Politanska ◽  
Doug Steinman ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Dft Calculations ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Coordination Mode ◽  
Functional Theory ◽  
Metal Centers ◽  
Bonding Interaction

Treatment of the ortho-triazacyclophane 1,4-dimethyltribenzo[b,e,h][1,4,7]triazacyclonona-2,5,8-triene [(C6H5)3(NH)(NCH3)2, L1] with Fe[N(SiMe3)2]2 yields the dimeric iron(II) complex bis(μ-1,4-dimethyltribenzo[b,e,h][1,4,7]triazacyclonona-2,5,8-trien-7-ido)bis[(μ-1,4-dimethyltribenzo[b,e,h][1,4,7]triazacyclonona-2,5,8-trien-7-ido)iron(II)], [Fe(C20H18N3)4] or Fe2(L1)4 (9). Dissolution of 9 in tetrahydrofuran (THF) results in solvation by two THF ligands and the formation of a simpler monoiron complex, namely bis(μ-1,4-dimethyltribenzo[b,e,h][1,4,7]triazacyclonona-2,5,8-trien-7-ido-κN 7)bis(tetrahydrofuran-κO)iron(II), [Fe(C20H18N3)2(C4H8O)2] or (L1)2Fe(THF)2 (10). The reaction is reversible and 10 reverts in vacuo to diiron complex 9. In the structures of both 9 and 10, the monoanionic triazacyclophane ligand L1− is observed in only the less-symmetric saddle conformation. No bowl-shaped crown conformers are observed in the solid state, thus preventing chelating κ3-coordination to the metal as had been proposed earlier based on density functional theory (DFT) calculations. Instead, the L1− ligands are bound in either a η2-chelating fashion through the amide and one amine donor (for one of the four ligands of 9), or solely through their amide N atoms in an even simpler monodentate η1-coordination mode. Density functional calculations on dimer 9 revealed nearly full cationic charges on each Fe atom and no bonding interaction between the two metal centers, consistent with the relatively long Fe...Fe distance of 2.912 (1) Å observed in the solid state.

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