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

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

Raman spectroscopy under high pressures and DFT calculations of the amino acid l-glutamine

2018 ◽  
Vol 98 ◽  
pp. 69-76 ◽  
Author(s):  
R.O. Holanda ◽  
C.B. Silva ◽  
J.G. Silva Filho ◽  
C.L. Lima ◽  
J.A. Lima ◽  
...  
Keyword(s):  
Raman Spectroscopy ◽  
Amino Acid ◽  
Dft Calculations ◽  
High Pressures

A hexaaza macrocyclic ligand containing acetohydrazide pendants for Ln(iii) complexation in aqueous solution. Solid-state and solution structures and DFT calculations

2008 ◽  
pp. 3841 ◽  
Author(s):  
Cristina Núñez ◽  
Rufina Bastida ◽  
Alejandro Macías ◽  
Marta Mato-Iglesias ◽  
Carlos Platas-Iglesias ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Solid State ◽  
Dft Calculations ◽  
Macrocyclic Ligand ◽  
Solution Structures

Synthesis and Spectroscopic Characterization of β-Di-, β-Tri-, and β-Hexapeptides Built with (S)-2-Methylene-3-aminoalkanoic Acids Derived from Alanine, Valine, and Leucine

2004 ◽  
Vol 57 (9) ◽  
pp. 859 ◽  
Author(s):  
Daniel J. Bierbaum ◽  
Dieter Seebach
Keyword(s):  
Amino Acid ◽  
Solid State ◽  
Methyl Esters ◽  
Spectroscopic Characterization ◽  
The Novel ◽  
Solution Structures ◽  
Acid Methyl ◽  
Amino Acid Methyl Esters

Methylthiomethylation and subsequent sulfoxidation and pyrolysis of the N-Boc-protected β3-amino acid methyl esters derived from Ala, Val, and Leu provided the α-methylene esters; these were then used to synthesize the β-peptides specified in the title (step-by-step and fragment coupling in solution). The novel β-peptides were fully characterized, but neither solid-state nor solution structures were found.

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.

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

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.

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