scholarly journals 1,5-Bis(4-chlorophenyl)penta-1,4-dien-3-one

2006 ◽  
Vol 62 (5) ◽  
pp. o1973-o1975 ◽  
Author(s):  
Ray J. Butcher ◽  
H. S. Yathirajan ◽  
B. K. Sarojini ◽  
B. Narayana ◽  
K. K. Vijaya Raj
Keyword(s):  
Carbonyl Group ◽  
Optical Activity ◽  
Title Compound ◽  
Rotation Axis ◽  
Compound C ◽  
Non Linear ◽  
Linear Optical

The title compound, C17H12Cl2O, shows significant non-linear optical activity. A twofold rotation axis passes through the carbonyl group.

scholarly journals 3-(3,4-Dimethoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one

2006 ◽  
Vol 62 (4) ◽  
pp. o1633-o1635 ◽  
Author(s):  
Ray J. Butcher ◽  
H. S. Yathirajan ◽  
H. G. Anilkumar ◽  
B. K. Sarojini ◽  
B. Narayana
Keyword(s):  
Optical Activity ◽  
Title Compound ◽  
Asymmetric Unit ◽  
Space Group ◽  
Compound C ◽  
Centrosymmetric Space Group ◽  
Non Linear ◽  
Linear Optical

The title compound, C17H15FO3, crystallizes in a centrosymmetric space group and thus does not show any non-linear optical activity. There are two molecules in the asymmetric unit.

scholarly journals 2,3-Dibromo-1-(4-methoxyphenyl)-3-[4-(methylsulfanyl)phenyl]propan-1-one

2006 ◽  
Vol 62 (4) ◽  
pp. o1629-o1630 ◽  
Author(s):  
Ray J. Butcher ◽  
H. S. Yathirajan ◽  
B. K. Sarojini ◽  
B. Narayana ◽  
A. Mithun
Keyword(s):  
Optical Activity ◽  
Title Compound ◽  
Space Group ◽  
Compound C ◽  
Centrosymmetric Space Group ◽  
Non Linear ◽  
Linear Optical

The title compound, C17H16Br2O2S, crystallizes in a centrosymmetric space group and thus does not show any non-linear optical activity.

2-[(E)-2-(3-Hydroxy-4-methoxyphenyl)ethenyl]-1-methylquinolinium 4-chlorobenzenesulfonate

2006 ◽  
Vol 62 (5) ◽  
pp. o1802-o1804 ◽  
Author(s):  
Suchada Chantrapromma ◽  
Boonwasana Jindawong ◽  
Hoong-Kun Fun ◽  
P. S. Patil ◽  
Chatchanok Karalai
Keyword(s):  
Optical Properties ◽  
Benzene Ring ◽  
Title Compound ◽  
Dihedral Angles ◽  
Compound C ◽  
Non Linear ◽  
Linear Optical Properties ◽  
The Mean ◽  
Linear Optical ◽  
A Chain

The title compound, C19H18NO2 +·C6H4ClO3S−, exhibits non-linear optical properties. The cation is almost planar and the benzene ring of the anion makes dihedral angles of 48.97 (6) and 51.63 (7)° with the mean planes through the quinolinium system and the benzene ring of the cation, respectively. The anions are linked by C—H...O interactions, forming a chain along the a axis, while the cations are stacked along the a axis. The anionic chains and the cationic stacks are alternately arranged.

scholarly journals 6-Chloro-1-phenylindoline-2,3-dione: absolute structure, non-linear optical and charge-transport properties

2017 ◽  
Vol 73 (6) ◽  
pp. 908-912
Author(s):  
Bing Wang ◽  
Qing Lu ◽  
Qi Fang ◽  
Ting-ting Zhang ◽  
Ying-ying Jin
Keyword(s):  
Charge Transport ◽  
Title Compound ◽  
Frequency Doubling ◽  
Hole Mobility ◽  
Polycrystalline Sample ◽  
Hole Transport ◽  
Compound C ◽  
Non Linear ◽  
Group A ◽  
Linear Optical

In the title compound, C14H8ClNO2, the dihedral angle between the isatin moiety (r.m.s. deviation = 0.014 Å) and the phenyl ring is 51.8 (1)°. All molecules have the same `frozen chiral' conformation in the non-centrosymmetricP212121space group. A polycrystalline sample of the title compound exhibits a considerable second-order non-linear optical effect (frequency doubling of 1064 nm light to output 532 nm light). In the crystal, molecules are linked by C—H...O hydrogen bonds, generating chains along the [100] direction. Based on a DFT calculation, [100] proves to be the most favourable direction for charge transport and the title crystal could be used as a hole-transport material because of its high hole mobility.

Experimental and Theoretical (ab initio and DFT) Analysis of UV-Vis Spectra, Thermodynamic Functions and Non-linear Optical Properties of 2-Chloro-3,4-Dimethoxybenzaldehyde

2015 ◽  
Vol 8 (2) ◽  
pp. 2122-2134
Author(s):  
Sarvendra Kumar ◽  
Rajesh Kumar ◽  
Jayant Teotia ◽  
M. K. Yadav
Keyword(s):  
Thermodynamic Functions ◽  
Title Compound ◽  
Density Functional ◽  
Structural Characteristics ◽  
Basis Sets ◽  
Ultraviolet Absorption Spectrum ◽  
Non Linear ◽  
Different Temperatures ◽  
Linear Optical Properties ◽  
Linear Optical

In the present work, UV- Visible spectra of 2-Chloro-3,4-Dimethoxybenzaldehyde (2,3,4-CDMB) compound  have been carried out experimentally and theoretically. The ultraviolet absorption spectrum of title compound in three solvents (Acetone, Diethyl Ether, CCl4) of different polarity were examined in the range of 200–500 nm. The structure of the molecule was optimized and the structural characteristics were determined by HF and DFT (B3LYP) methods with 6-31+G(d,p) and 6-311++G(d,p) as basis sets. The excitation energy, wavelength corresponds to absorption maxima () and oscillator strength (f) are calculated by Time-Dependent Density Functional Theory (TD-DFT) using B3LYP/6-31+G(d,p) and B3LYP/6-311++G(d,p) as basis sets. The electric dipole moment (μ), polarizability (α) and the first hyperpolarizability (β ) have been computed to evaluate the non-linear optical (NLO) response of the investigated compound by HF and DFT (B3LYP) with already mentioned basis sets. Thermodynamic functions of the title compound at different temperatures were also calculated.

Tetrakis[(1-phenyltetrazol-5-yl)sulfanylmethyl]methane

2007 ◽  
Vol 63 (3) ◽  
pp. o1145-o1147 ◽  
Author(s):  
Alexander S. Lyakhov ◽  
Marina V. Zatsepina ◽  
Tatiana V. Artamonova ◽  
Pavel N. Gaponik ◽  
Grigorii I. Koldobskii
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Rotation Axis ◽  
Van Der Waals ◽  
Van Der Waals Interactions ◽  
Π Interactions ◽  
Compound C

The title compound, C33H28N16S4, prepared by the divergent method, presents a core unit for further synthesis of tetrazole-containing dendrimers. The central C atom lies on a crystallographic twofold rotation axis. π–π Interactions and weak non-classical C—H...N hydrogen bonds are responsible for the formation of layers parallel to the bc plane, with van der Waals interactions between them.

scholarly journals (1aR*,2R*,7S*,7aS*)-rel-3,6-Dimethoxy-2-methyl-1a,2,7,7a-tetrahydro-2,7-epoxy-1H-cyclopropa[b]naphthalene

IUCrData ◽  
2016 ◽  
Vol 1 (3) ◽  
Author(s):  
Alan J. Lough ◽  
Emily Carlson ◽  
William Tam
Keyword(s):  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Rotation Axis ◽  
Compound C ◽  
Benzene Rings ◽  
The Mean

In the racemic title compound, C14H16O3, the dihedral angle formed by the mean planes of the cyclopropane and benzene rings is 5.0 (2)°. In the crystal, a pair of weak C—H...O hydrogen bonds connect two molecules related by a twofold rotation axis, thus forming a dimer with anR22(10) motif.

scholarly journals 2-Carboxy-4-(hydroxymethyl)pyridinium chloride hemihydrate

2007 ◽  
Vol 63 (3) ◽  
pp. o1121-o1122
Author(s):  
Lars S. von Chrzanowski ◽  
Martin Lutz ◽  
Anthony L. Spek ◽  
Aidan R. McDonald ◽  
Gerard P. M. van Klink ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Water Molecule ◽  
Title Compound ◽  
Rotation Axis ◽  
Three Dimensional ◽  
Pyridinium Chloride ◽  
Compound C ◽  
Dimensional Network

The title compound, C7H8NO3 +·Cl−·0.5H2O, features inter- and intramolecular O—H...Cl and N—H...O hydrogen bonds, linking the molecules into a three-dimensional network. The water molecule is located on a crystallographic twofold rotation axis.

scholarly journals Crystal structure of 1-[(Z)-2-phenylhydrazin-1-ylidene]naphthalen-2(1H)-one

2015 ◽  
Vol 71 (5) ◽  
pp. o303-o303
Author(s):  
Ali Benosmane ◽  
Mohamed Amine Benaouida ◽  
Assia Mili ◽  
Abdelkader Bouchoul ◽  
Hocine Merazig
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Carbonyl Group ◽  
Benzene Ring ◽  
Dihedral Angle ◽  
Title Compound ◽  
Ring System ◽  
Imino Group ◽  
Compound C ◽  
Supramolecular Chains

In the title compound, C16H12N2O, the dihedral angle between the planes of the benzene ring and naphthalenone ring system is 1.89 (8)°; an intramolecular N—H...O hydrogen bond occurs between the imino group and the carbonyl group. In the crystal, molecules are linked by weak C—H...π interactions into supramolecular chains propagating along the [01-1] direction.

scholarly journals Crystal structure of 7,7-dimethyl-6-methylidenetricyclo[6.2.1.01,5]undecane-2-carboxylic acid

2015 ◽  
Vol 71 (2) ◽  
pp. o94-o94
Author(s):  
Noureddine Beghidja ◽  
Samir Benayache ◽  
Fadila Benayache ◽  
David W. Knight ◽  
Benson M. Kariuki
Keyword(s):  
Crystal Structure ◽  
Carboxylic Acid ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Rotation Axis ◽  
Chair Conformation ◽  
Membered Ring ◽  
Envelope Conformation ◽  
Compound C ◽  
Carboxylic Groups

In the title compound, C15H22O2, both five-membered rings display an envelope conformation whereas the six-membered ring displays a chair conformation. In the crystal, pairs of O—H...O hydrogen bonds between carboxylic groups link molecules, related by a twofold rotation axis, into supramolecular dimers.

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