scholarly journals A Comparative Theoretical and Spectroscopic Study of Aminomethylbenzoic Acid Derivatives as Potential NLO Candidates

2020 ◽  
Vol 3 (1) ◽  
pp. 102
Author(s):  
Amani Direm ◽  
Koray Sayın
Keyword(s):  
Nmr Spectra ◽  
Close Agreement ◽  
Molecular Electrostatic Potential ◽  
Structural Parameters ◽  
13C Nmr Spectra ◽  
X Ray Diffraction ◽  
1H And 13C Nmr ◽  
X Ray ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Three aminomethylbenzoic acid derivatives were theoretically studied at M062X/6-311++G(d,p) level in a vacuum, namely 2-ammonio-5-methylcarboxybenzene perchlorate (1), 4-(ammoniomethyl) carboxybenzene nitrate (2) and 4-(ammoniomethyl)carboxybenze perchlorate (3). The compounds’ structures were fully optimized and compared with the single-crystal X-ray diffraction results, showing a very close agreement with the experimental structural parameters. Their IR, 1H- and 13C-NMR spectra were calculated and examined in detail. Furthermore, the molecular electrostatic potential (MEP) maps of the studied compounds were investigated and the strength of the non-covalent interactions evaluated. In addition to these results, the NLO properties of the three compounds were predicted.

scholarly journals Synthesis of Cationic Pd(II) Complexes with 5-Membered Ring Chelating Iminoylcarbene Ligand and Its Catalytic Activity on Norbornene Polymerization

2019 ◽  
Vol 31 (3) ◽  
pp. 637-641
Author(s):  
Roushown Ali ◽  
Jubaraj Chandra ◽  
Tariqul Hasan
Keyword(s):  
Catalytic Activity ◽  
Nmr Spectra ◽  
Membered Ring ◽  
Moderate Activity ◽  
13C Nmr Spectra ◽  
X Ray Diffraction ◽  
1H And 13C Nmr ◽  
X Ray ◽  
Addition Polymerization ◽  
Norbornene Polymerization

Iminoyl N-heterocyclic carbine ligand with cationic allyl Pd(II) complex (3) was successfully synthesized by transmetallation of corresponding Ag complex with one equivalent of [Pd(allyl)(COD)]+SbF6–. A slightly distorted square planer structure of the Pd(II) complex 3 was confirmed by single crystal X-ray diffraction analysis. The Pd(II) complex 3 is stable in air and found to show moderate activity in the polymerization of norbornene without any activator. The polynorbornene produced with Pd(II) complex 3 was obtained to be stable up to 440 °C. The 1H and 13C NMR spectra of the polymer indicated addition polymerization of norbornene and the presence of the vinylene group at the end of polymer chain.

Stabilizing, non-covalent interactions in the solid state structure of novel aryltin hydrides and halogenides

2014 ◽  
Vol 92 (6) ◽  
pp. 556-564 ◽  
Author(s):  
Cathrin Zeppek ◽  
Roland C. Fischer ◽  
Ana Torvisco ◽  
Frank Uhlig
Keyword(s):  
Solid State ◽  
Intermolecular Interactions ◽  
Structural Parameters ◽  
State Structure ◽  
X Ray Diffraction ◽  
Aromatic Substituent ◽  
X Ray ◽  
Π Interactions ◽  
Non Covalent Interactions ◽  
Covalent Interactions

A group of novel aryltin chlorides, bromides and hydrides (ArnSnY4-n) (Ar = o-tolyl, 2,6-xylyl, 1-naphthyl, 2-naphthyl, p-n-butylphenyl; Y = Cl, Br, H) have been synthesized and structurally characterized via X-ray diffraction. These compounds display noncovalent intermolecular interactions in the form of edge to face, π–π stacking and C–H···π interactions resulting in discrete arrangements in the solid state. The strength of these interactions and their effect on resulting structural parameters, as well as the consequence of the aromatic substituent on the type of interactions present, will be highlighted and discussed.

scholarly journals A variable-temperature X-ray diffraction and theoretical study of conformational polymorphism in a complex organic molecule (DTC)

RSC Advances ◽  
2018 ◽  
Vol 8 (67) ◽  
pp. 38445-38454 ◽  
Author(s):  
Andrea Gionda ◽  
Giovanni Macetti ◽  
Laura Loconte ◽  
Silvia Rizzato ◽  
Ahmed M. Orlando ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Crystal Packing ◽  
Variable Temperature ◽  
Asymmetric Unit ◽  
X Ray Diffraction ◽  
X Ray ◽  
Complex Organic Molecule ◽  
Non Covalent Interactions ◽  
Complex Organic ◽  
Covalent Interactions

A small conformational change in the asymmetric unit has a significant effect on how non-covalent interactions determine (i) the crystal packing and (ii) the effect of T on the relative balance of electrostatics and dispersion–repulsions.

Dynamic constitutional hybrid materials-toward adaptive self-organized devices

2009 ◽  
Vol 1189 ◽  
Author(s):  
Mihail Barboiu ◽  
Adinela Cazacu ◽  
Simona Mihai ◽  
Yves-Marie Legrand ◽  
Arie van der Lee
Keyword(s):  
Hybrid Materials ◽  
X Ray Diffraction ◽  
X Ray ◽  
Hydrophobic Silica ◽  
Self Organized ◽  
Non Covalent Interactions ◽  
Covalent Interactions

AbstractDynamic constitutional hybrid materials in which the functional self-organized macrocycles are reversibly connected with the inorganic silica mesopores through hydrophobic non-covalent interactions. Supramolecular columnar self-organized architectures confined within scaffolding hydrophobic silica mesopores can be structurally determined by using X-ray diffraction techniques.

Experimental and theoretical study on the molecular structure, covalent and non-covalent interactions of 2,4-dinitrodiphenylamine: X-ray diffraction and QTAIM approach

2017 ◽  
Vol 1141 ◽  
pp. 53-63 ◽  
Author(s):  
Javier Hernández-Paredes ◽  
Roberto C. Carrillo-Torres ◽  
Ofelia Hernández-Negrete ◽  
Rogerio R. Sotelo-Mundo ◽  
Daniel Glossman-Mitnik ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Theoretical Study ◽  
X Ray Diffraction ◽  
X Ray ◽  
Non Covalent Interactions ◽  
Covalent Interactions

scholarly journals Synthesis, Structures, and Antibacterial Activities of Hydrazone Compounds Derived from 4-Dimethylaminobenzohydrazide

2021 ◽  
Vol 68 (3) ◽  
pp. 567-574
Author(s):  
Guo-Xu He ◽  
Ling-Wei Xue
Keyword(s):  
Escherichia Coli ◽  
Staphylococcus Aureus ◽  
Nmr Spectra ◽  
Antibacterial Activities ◽  
13C Nmr Spectra ◽  
X Ray Diffraction ◽  
X Ray ◽  
Mtt Method ◽  
Antibacterial Material ◽  
And Staphylococcus Aureus

A series of three new hydrazone compounds derived from the condensation reactions of 4-dimethylaminobenzohydrazide with 4-dimethylaminobenzaldehyde, 2-chloro-5-nitrobenzaldehyde and 3-methoxybenzaldehyde, respectively, were prepared. The compounds were characterized by elemental analysis, infrared and UV-vis spectra, HRMS, 1H NMR and 13C NMR spectra, and single crystal X-ray diffraction. Crystals of the compounds are stabilized by hydrogen bonds. The compounds were assayed for antibacterial (Bacillus subtilis, Escherichia coli, Pseudomonas fluorescence and Staphylococcus aureus) and antifungal (Aspergillus niger and Candida albicans) activities by MTT method. The results indicated that compound 2 is an effective antibacterial material.

scholarly journals SYNTHESIS AND STRUCTURE OF TWO PALLADIUM(II) COMPLEXES BEARING ACETONITRILE AND N-HETEROCYCLIC CARBENE DERIVED FROM IMIDAZOLE

2019 ◽  
Vol 57 (4) ◽  
pp. 468
Author(s):  
Mai Thi Cam Truong ◽  
Chi Thi Thanh Nguyen
Keyword(s):  
Single Crystal ◽  
Diffraction Study ◽  
13C Nmr ◽  
Nmr Spectra ◽  
High Yield ◽  
13C Nmr Spectra ◽  
Trans Position ◽  
X Ray Diffraction ◽  
Imidazolium Chloride ◽  
X Ray

The reaction of [PdCl2(CH3CN)2] (1) with either 1,3-bis(2,4,6-trimethylphenyl)imidazolium chloride (IMes·HCl) or 1,3-bis(2,6-diisoproylphenyl)imidazolium chloride (IPr·HCl) in the present of Ag2O afforded two mixed monocarbene-CH3CN complexes, namely trans-[PdCl2(CH3CN)(IMes] (2) and trans-[PdCl2(CH3CN)(IPr)] (3), with the high yield (85-90%). The structure of 2 and 3 were elucidated by ESI mass, IR, 1H NMR and 13C NMR spectra. For 2, single-crystal X-ray diffraction study was also carried out. The results show that the CH3CN in 2 and 3 coordinates with Pd(II) via the N atom, the deprotonated imidazolium salts are bound up with Pd(II) via the C atom (NCHN) and occupy trans-position in comparison with the CH3CN.

Mercury(II) complexes of new bidentate phosphorus ylides: synthesis, spectra and crystal structures

2014 ◽  
Vol 68 (5) ◽  
Author(s):  
Seyyed Sabounchei ◽  
Mohammad Panahimehr ◽  
Hamid Khavasi ◽  
Fateme Bagherjeri ◽  
Collete Boscovic
Keyword(s):  
Single Crystal ◽  
Nmr Spectra ◽  
Mononuclear Complex ◽  
13C Nmr Spectra ◽  
Phosphonium Salts ◽  
X Ray Diffraction ◽  
Phosphorus Ylides ◽  
X Ray ◽  
Mononuclear Complexes ◽  
Tetrahedral Environment

AbstractThe reaction of dppm (1,1-bis(diphenylphosphino)methane) with 2-bromo-4-phenylacetophenone and benzyl bromoacetate in chloroform produces new phosphonium salts, [Ph2PCH2PPh2CH2C(O) C6H4Ph]Br (I) and [Ph2PCH2PPh2CH2COOCH2Ph]Br (II). By allowing the phosphonium salts to react with the appropriate base, the bidentate phosphorus ylides, Ph2PCH2PPh2=C(H)C(O)C6H4Ph (III) and Ph2PCH2PPh2=C(H)C(O)OCH2Ph (IV), were obtained. The reaction of these ligands with mercury(II) halides in dry methanol led to the formation of the mononuclear complexes {HgX2[(Ph2PCH2PPh2C(H)C(O)C6H4Ph)]} (X = Cl (V); X = Br (VI); X = I (VII)) and {HgX2[(Ph2PCH2PPh2C(H)COOCH2Ph)]} (X = Cl (VIII); X = Br (IX); X = I (X)). The FTIR and 1H, 31P and 13C NMR spectra were studied. The structure of compound III was unequivocally determined by the single-crystal X-ray diffraction technique. Single-crystal X-ray analysis of the {HgBr2[(Ph2PCH2PPh2C(H)C(O)C6H4Me)]} complex (XI) revealed the presence of a mononuclear complex containing the Hg atom in a distorted tetrahedral environment. In all complexes, the ylides referred to above were coordinated through the ylidic carbon and the phosphine atom.

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