Items where Author is "Dines, Trevor J."

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3-aminorhodanine 3-methylrhodanine 4-Methylurazole ab initio calculations ab-initio absolute configuration accurate crystal structures CDAP circular-dichroism cis-/trans-conformation computational chemistry crystal structure cyclic di-amino acid peptide cyclic di-amino acid peptides cyclic dipeptide cyclic dipeptides cyclic voltammetry density functional theory density-functional theory deuterated isotopomers DFT DFT calculations DFT model dimerization dipeptides DKP ring conformations drugs electrocatalysis excipients FT-IR spectroscopy FTIR FTIR spectra FTIR spectroscopy Gaussian generalized gradient approximation geometry of the rhodanine ring glycine/chemistry ion mobility IR IR spectroscopy l-alanine L-aspartyl-L-glutamic acid low temperature many-body interaction marcocycles mass spectrometry mechanical force-field metal complexes molecular structure molecular-interactions N N-'-dicyclohexylcarbodiimide N-acetyl-L-Asp/N-acetyl-L-Glu N-acetyl-l-glutamic acid neuropeptide normal coordinate analysis organic molecules polymers quantum chemistry Raman Raman spectra Raman spectroscopy resonance Raman spectroscopy review rhodanine rhodanine derivative rhodanines ring geometry silver spectral assignments spectroelectrochemistry spectrum analysis tetraazaannulenes theoretical observations trans-conformation Urazole vibrational spectra Water/chemistry x-ray crystal structure X-ray crystallography X-ray structure

Number of items: 116.

3-aminorhodanine

Jabeen, Saima, Palmer, Rex A., Potter, Brian S., Helliwell, Madeleine, Dines, Trevor J. and Chowdhry, Babur Z. (2009) Low temperature crystal structures of two rhodanine derivatives, 3-amino rhodanine and 3-methyl rhodanine: geometry of the rhodanine ring. Journal of Chemical Crystallography, 39 (2). pp. 151-156. ISSN 1074-1542 (Print), 1572-8854 (Online) (doi:https://doi.org/10.1007/s10870-008-9427-6)

3-methylrhodanine

4-Methylurazole

Ryall, John P., Dines, Trevor J., Chowdhry, Babur Z., Leharne, Stephen A. and Withnall, Robert (2010) Vibrational spectra and structures of urazole and 4-methylurazole: DFT calculations of the normal modes in aqueous solution and in the solid state, and the influence of hydrogen bonding. Chemical Physics, 373 (3). pp. 219-227. ISSN 0301-0104 (doi:https://doi.org/10.1016/j.chemphys.2010.05.014)

ab initio calculations

Mendham, Andrew P., Potter, Brian S., Palmer, Rex A., Dines, Trevor J., Mitchell, John C. ORCID: 0000-0003-2945-3292 , Withnall, Robert and Chowdhry, Babur Z. (2009) Vibrational spectra and crystal structure of the di-amino acid peptide cyclo(L-Met-L-Met): Comparison of experimental data and DFT calculations. Journal of Raman Spectroscopy, 41 (2). pp. 148-159. ISSN 0377-0486 (Print), 1097-4555 (Online) (doi:https://doi.org/10.1002/jrs.2426)

Mendham, Andrew P., Palmer, Rex A., Potter, Brian S., Dines, Trevor J., Snowden, Martin J. ORCID: 0000-0002-1087-2692 , Withnall, Robert and Chowdhry, Babur Z. (2009) Vibrational spectroscopy and crystal structure analysis of two polymorphs of the di-amino acid peptide cyclo(L-Glu-L-Glu). Journal of Raman Spectroscopy, 41 (3). pp. 288-302. ISSN 0377-0486 (Print), 1097-4555 (Online) (doi:https://doi.org/10.1002/jrs.2467)

Mendham, Andrew P., Dines, Trevor J., Snowden, M.J. ORCID: 0000-0002-1087-2692 , Withnall, Robert and Chowdhry, Babur Z. (2009) 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). Journal of Raman Spectroscopy, 40 (11). pp. 1508-1520. ISSN 0377-0486 (Print), 1097-4555 (Online) (doi:https://doi.org/10.1002/jrs.2306)

Mendham, Andrew P., Dines, Trevor J., Withnall, Robert, Mitchell, John C. ORCID: 0000-0003-2945-3292 and Chowdhry, Babur Z. (2009) Vibrational spectroscopic studies of the structure of di-amino acid peptides. Part II: cyclo(L-Asp-L-Asp) in the solid state and in aqueous solution. Journal of Raman Spectroscopy, 40 (11). pp. 1498-1507. ISSN 0377-0486 (Print), 1097-4555 (Online) (doi:https://doi.org/10.1002/jrs.2307)

Mendham, Andrew P., Dines, Trevor J., Snowden, Martin J. ORCID: 0000-0002-1087-2692 , Chowdhry, Babur Z. and Withnall, Robert (2009) 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. Journal of Raman Spectroscopy, 40 (11). pp. 1478-1497. ISSN 0377-0486 (Print), 1097-4555 (Online) (doi:https://doi.org/10.1002/jrs.2293)

ab-initio

Chowdhry, Babur Z., Dines, Trevor J., Jabeen, Saima and Withnall, Robert (2008) Vibrational spectra of α-amino acids in the zwitterionic state in aqueous solution and the solid state: DFT calculations and the influence of hydrogen bonding. The Journal of Physical Chemistry A, 112 (41). pp. 10333-10347. ISSN 1089-5639 (Print), 1520-5215 (Online) (doi:https://doi.org/10.1021/jp8037945)

absolute configuration

Mendham, Andrew P., Spencer, John, Chowdhry, Babur Z., Dines, Trevor J., Mujahid, Muhammad, Palmer, Rex A., Tizzard, Graham J. and Coles, Simon J. (2011) X-ray crystallographic structure and absolute configuration of the cyclic Di-amino acid peptide: Cyclo(L-HomoCySH-L-HomoCySH). Journal of Chemical Crystallography, 41 (9). pp. 1328-1334. ISSN 1074-1542 (Print), 1572-8854 (Online) (doi:https://doi.org/10.1007/s10870-011-0098-3)

Palmer, Rex A., Potter, Brian S., Mendham, Andrew P., Dines, Trevor J. and Chowdhry, Babur Z. (2010) Refined crystal structure and absolute configuration of the di-amino acid peptide cyclo(L-aspartyl-L-aspartyl): comparison with the DFT calculated structure. Journal of Chemical Crystallography, 40 (7). pp. 608-615. ISSN 1074-1542 (Print), 1572-8854 (Online) (doi:https://doi.org/10.1007/s10870-010-9705-y)

accurate crystal structures

CDAP

circular-dichroism

cis-/trans-conformation

computational chemistry

Withnall, Robert, Chowdhry, Babur Z., Bell, Stephen and Dines, Trevor J. (2007) Computational chemistry using modern electronic structure methods. Journal of Chemical Education, 84 (8). pp. 1364-1370. ISSN 0021-9584 (Print), 1938-1328 (Online) (doi:https://doi.org/10.1021/ed084p1364)

crystal structure

Kausar, Nighat, Alexander, Bruce D., Palmer, Rex A., Potter, Brian S., Dines, Trevor J., Helliwell, Madeleine and Chowdhry, Babur Z. (2010) Low temperature crystal structure of N-Acetyl-L-Glutamic acid: comparison with the DFT calculated structure. Journal of Chemical Crystallography, 40 (7). pp. 602-607. ISSN 1074-1542 (Print), 1572-8854 (Online) (doi:https://doi.org/10.1007/s10870-010-9704-z)

cyclic di-amino acid peptide

Mendham, Andrew P., Spencer, John, Chowdhry, Babur Z., Dines, Trevor J., Mujahid, Muhammad, Palmer, Rex A., Tizzard, Graham J. and Coles, Simon J. (2011) X-ray crystallographic structure of the cyclic di-amino acid peptide: N,N′-Diacetyl-cyclo(Gly-Gly). Journal of Chemical Crystallography, 41 (9). pp. 1323-1327. ISSN 1074-1542 (Print), 1572-8854 (Online) (doi:https://doi.org/10.1007/s10870-011-0097-4)

cyclic di-amino acid peptides

cyclic dipeptide

Mendham, Andrew P., Spencer, John, Chowdhry, Babur Z., Dines, Trevor J., Mujahid, Muhammad, Palmer, Rex A., Tizzard, Graham J. and Coles, Simon J. (2011) X-ray crystallographic structure of the cyclic di-amino acid peptide: N,N′-Diacetyl-cyclo(Gly-Gly). Journal of Chemical Crystallography, 41 (9). pp. 1323-1327. ISSN 1074-1542 (Print), 1572-8854 (Online) (doi:https://doi.org/10.1007/s10870-011-0097-4)

cyclic dipeptides

cyclic voltammetry

Alexander, Bruce, Crayston, Joe A. and Dines, Trevor J. (2007) Cyclic voltammetry and spectroelectrochemical study of nickel and cobalt diphenyltetraazaannulene complexes. Journal of Electroanalytical Chemistry, 605 (2). pp. 109-117. ISSN 0022-0728 (doi:https://doi.org/10.1016/j.jelechem.2007.03.026)

density functional theory

Ryall, John R., Dines, Trevor J., Chowdhry, Babur Z., Leharne, Stephen A. and Withnall, Robert (2011) Vibrational spectra and structures of the anions of urazole and 4-methylurazole: DFT calculations of the normal modes and the influence of hydrogen bonding. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 78 (3). pp. 918-925. ISSN 1386-1425 (doi:https://doi.org/10.1016/j.saa.2010.10.028)

density-functional theory

deuterated isotopomers

DFT

Jabeen, Saima, Dines, Trevor J., Leharne, Stephen A., Withnall, Robert and Chowdhry, Babur Z. (2010) A vibrational spectroscopic investigation of rhodanine and its derivatives in the solid state. Journal of Raman Spectroscopy, 41 (10). pp. 1306-1317. ISSN 0377-0486 (doi:https://doi.org/10.1002/jrs.2573)

Kausar, Nighat, Dines, Trevor J., Chowdhry, Babur Z. and Alexander, Bruce D. (2009) Vibrational spectroscopy and DFT calculations of the di-amino acid peptide L-aspartyl-L-glutamic acid in the zwitterionic state. Physical Chemistry Chemical Physics, 11 (30). pp. 6389-6400. ISSN 1463-9076 (Print), 1463-9084 (Online) (doi:https://doi.org/10.1039/b903131f)

Alexander, Bruce D., Dines, Trevor J. and Longhurst, Rayne W. (2008) DFT calculations of the structures and vibrational spectra of the [Fe(bpy)(3)](2+) and [Ru(bpy)(3)](2+) complexes. Chemical Physics, 352 (1-3). pp. 19-27. ISSN 0301-0104 (doi:https://doi.org/10.1016/j.chemphys.2008.05.010)

DFT calculations

Chowdhry, Babur Z., Dines, Trevor J., Leharne, Stephen A., Ryall, John P., Shadi, Iqbal T. and Withnall, Robert (2011) Vibrational spectroscopy and DFT calculations of N,N′-dicyclohexylcarbodiimide. Journal of Raman Spectroscopy, 42 (2). pp. 230-238. ISSN 0377-0486 (doi:https://doi.org/10.1002/jrs.2674)

DFT model

dimerization

Jabeen, Saima, Dines, Trevor J., Withnall, Robert, Leharne, Stephen A. and Chowdhry, Babur Z. (2009) Surface-enhanced Raman scattering studies of rhodanines: Evidence for substrate surface-induced dimerization. Physical Chemistry Chemical Physics, 11 (34). pp. 7476-7483. ISSN 1463-9076 (Print), 1463-9084 (Online) (doi:https://doi.org/10.1039/b905008f)

dipeptides

DKP ring conformations

Mendham, Andrew P., Spencer, John, Chowdhry, Babur Z., Dines, Trevor J., Mujahid, Muhammad, Palmer, Rex A., Tizzard, Graham J. and Coles, Simon J. (2011) X-ray crystallographic structure of the cyclic di-amino acid peptide: N,N′-Diacetyl-cyclo(Gly-Gly). Journal of Chemical Crystallography, 41 (9). pp. 1323-1327. ISSN 1074-1542 (Print), 1572-8854 (Online) (doi:https://doi.org/10.1007/s10870-011-0097-4)

drugs

electrocatalysis

excipients

FT-IR spectroscopy

Kausar, Nighat, Alexander, Bruce D., Dines, Trevor J., Withnall, Robert and Chowdhry, Babur Z. (2009) Vibrational spectroscopy and DFT calculations of amino acid derivatives: N-acetyl-L-Asp and N-acetyl-L-Glu in the solid state. Journal of Raman Spectroscopy, 40 (6). pp. 670-678. ISSN 0377-0486 (Print), 1097-4555 (Online) (doi:https://doi.org/10.1002/jrs.2180)

FTIR

FTIR spectra

FTIR spectroscopy

Gaussian

generalized gradient approximation

geometry of the rhodanine ring

glycine/chemistry

ion mobility

Lapthorn, Cris, Dines, Trevor J., Chowdhry, Babur Z., Perkins, George L. and Pullen, Frank S. (2013) Can ion mobility mass spectrometry and density functional theory help elucidate protonation sites in 'small' molecules? Rapid Communications in Mass Spectrometry, 27 (21). pp. 2399-2410. ISSN 0951-4198 (Print), 1097-0231 (Online) (doi:https://doi.org/10.1002/rcm.6700)

IR

IR spectroscopy

l-alanine

L-aspartyl-L-glutamic acid

low temperature

many-body interaction

marcocycles

mass spectrometry

mechanical force-field

metal complexes

molecular structure

molecular-interactions

N

N-'-dicyclohexylcarbodiimide

N-acetyl-L-Asp/N-acetyl-L-Glu

N-acetyl-l-glutamic acid

neuropeptide

normal coordinate analysis

organic molecules

polymers

quantum chemistry

Raman

Raman spectra

Raman spectroscopy

resonance Raman spectroscopy

review

rhodanine

rhodanine derivative

rhodanines

ring geometry

silver

spectral assignments

spectroelectrochemistry

spectrum analysis

tetraazaannulenes

theoretical observations

trans-conformation

Urazole

vibrational spectra

Water/chemistry

x-ray crystal structure

Mendham, Andrew P., Spencer, John, Chowdhry, Babur Z., Dines, Trevor J., Mujahid, Muhammad, Palmer, Rex A., Tizzard, Graham J. and Coles, Simon J. (2011) X-ray crystallographic structure of the cyclic di-amino acid peptide: N,N′-Diacetyl-cyclo(Gly-Gly). Journal of Chemical Crystallography, 41 (9). pp. 1323-1327. ISSN 1074-1542 (Print), 1572-8854 (Online) (doi:https://doi.org/10.1007/s10870-011-0097-4)

X-ray crystallography

X-ray structure

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