Crystal structure, Hirshfeld surfaces and DFT computation of NLO active (2E)-2-(ethoxycarbonyl)-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino] prop-2-enoic acid

Perumal Venkatesan; Subbiah Thamotharan; Andivelu Ilangovan; Hongze Liang; Tom Sundius

doi:10.1016/j.saa.2015.09.002

Crystal structure, Hirshfeld surfaces and DFT computation of NLO active (2E)-2-(ethoxycarbonyl)-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino] prop-2-enoic acid

Perumal Venkatesan, Subbiah Thamotharan, Andivelu Ilangovan, Hongze Liang, Tom Sundius

Department of Physics

Research output: Contribution to journal › Article › Scientific › peer-review

Original language	English
Journal	Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
Volume	153
Pages (from-to)	625-636
Number of pages	12
ISSN	1386-1425
DOIs	https://doi.org/10.1016/j.saa.2015.09.002
Publication status	Published - 15 Jan 2016
MoE publication type	A1 Journal article-refereed

Fields of Science

Second Harmonic Generation
Malonic acid half-ester
Hirshfeld surface
Polarizability
First order hyperpolarizability
PIXEL
INTERMOLECULAR INTERACTION ENERGIES
DIRECT NUMERICAL-INTEGRATION
NONLINEAR-OPTICAL MATERIAL
L-PHENYLALANINE
SINGLE-CRYSTAL
VIBRATIONAL-SPECTRA
MOLECULAR-CRYSTALS
1ST-ORDER HYPERPOLARIZABILITY
ELECTRON-DENSITIES
ORGANIC-MOLECULES
114 Physical sciences

Access to Document

10.1016/j.saa.2015.09.002

tomsundiniusAccepted author manuscript, 2.16 MB

Cite this

@article{cfac58f7fcc74d5cb7d7e78110445ee4,

title = "Crystal structure, Hirshfeld surfaces and DFT computation of NLO active (2E)-2-(ethoxycarbonyl)-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino] prop-2-enoic acid",

keywords = "Second Harmonic Generation, Malonic acid half-ester, Hirshfeld surface, Polarizability, First order hyperpolarizability, PIXEL, INTERMOLECULAR INTERACTION ENERGIES, DIRECT NUMERICAL-INTEGRATION, NONLINEAR-OPTICAL MATERIAL, L-PHENYLALANINE, SINGLE-CRYSTAL, VIBRATIONAL-SPECTRA, MOLECULAR-CRYSTALS, 1ST-ORDER HYPERPOLARIZABILITY, ELECTRON-DENSITIES, ORGANIC-MOLECULES, 114 Physical sciences",

author = "Perumal Venkatesan and Subbiah Thamotharan and Andivelu Ilangovan and Hongze Liang and Tom Sundius",

year = "2016",

month = jan,

day = "15",

doi = "10.1016/j.saa.2015.09.002",

language = "English",

volume = "153",

pages = "625--636",

journal = "Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy",

issn = "1386-1425",

publisher = "Elsevier B.V.",

}

Venkatesan, P, Thamotharan, S, Ilangovan, A, Liang, H & Sundius, T 2016, 'Crystal structure, Hirshfeld surfaces and DFT computation of NLO active (2E)-2-(ethoxycarbonyl)-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino] prop-2-enoic acid', Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, vol. 153, pp. 625-636. https://doi.org/10.1016/j.saa.2015.09.002

Crystal structure, Hirshfeld surfaces and DFT computation of NLO active (2E)-2-(ethoxycarbonyl)-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino] prop-2-enoic acid. / Venkatesan, Perumal; Thamotharan, Subbiah; Ilangovan, Andivelu et al.
In: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Vol. 153, 15.01.2016, p. 625-636.

Research output: Contribution to journal › Article › Scientific › peer-review

TY - JOUR

T1 - Crystal structure, Hirshfeld surfaces and DFT computation of NLO active (2E)-2-(ethoxycarbonyl)-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino] prop-2-enoic acid

AU - Venkatesan, Perumal

AU - Thamotharan, Subbiah

AU - Ilangovan, Andivelu

AU - Liang, Hongze

AU - Sundius, Tom

PY - 2016/1/15

Y1 - 2016/1/15

KW - Second Harmonic Generation

KW - Malonic acid half-ester

KW - Hirshfeld surface

KW - Polarizability

KW - First order hyperpolarizability

KW - PIXEL

KW - INTERMOLECULAR INTERACTION ENERGIES

KW - DIRECT NUMERICAL-INTEGRATION

KW - NONLINEAR-OPTICAL MATERIAL

KW - L-PHENYLALANINE

KW - SINGLE-CRYSTAL

KW - VIBRATIONAL-SPECTRA

KW - MOLECULAR-CRYSTALS

KW - 1ST-ORDER HYPERPOLARIZABILITY

KW - ELECTRON-DENSITIES

KW - ORGANIC-MOLECULES

KW - 114 Physical sciences

U2 - 10.1016/j.saa.2015.09.002

DO - 10.1016/j.saa.2015.09.002

M3 - Article

SN - 1386-1425

VL - 153

SP - 625

EP - 636

JO - Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

JF - Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

ER -