O-4-Acetylamino-benzenesulfonylated pyrimidine derivatives: synthesis, SC-XRD, DFT analysis and electronic behaviour investigation

Facile preparation, characterization, SC-XRD and DFT/DTDFT study of diversely functionalized unsymmetrical bis-aryl-α, β-unsaturated ketone derivatives

(2020) Muhammad Khalid et al.   JOURNAL OF MOLECULAR STRUCTURE

A facile microwave assisted synthesis and structure elucidation of (3R)-3-alkyl-4,1-benzoxazepine-2,5-diones by crystallographic, spectroscopic and DFT studies

(2020) Abdul Rauf Raza et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Crystal and Quantum Chemical Exploration of the Potent Monocarbonyl Curcuminoids to Unveil Their Structural and Intriguing Electronic Properties

(2020) Akbar Ali et al.   ChemistrySelect

An efficient synthesis, structural (SC-XRD) and spectroscopic (FTIR, 1HNMR, MS spectroscopic) characterization of novel benzofuran-based hydrazones: An experimental and theoretical studies

(2020) Muhammad Khalid et al.   JOURNAL OF MOLECULAR STRUCTURE

Rationalizing the stability and interactions of 2,4-diamino-5-(4-chlorophenyl)-6-ethylpyrimidin-1-ium 2-hydroxy-3,5-dinitrobenzoate salt

(2019) Muhammad Nawaz Tahir et al.   JOURNAL OF MOLECULAR STRUCTURE

Synthesis and structural analysis of novel indole derivatives by XRD, spectroscopic and DFT studies

(2019) Sobia Tariq et al.   JOURNAL OF MOLECULAR STRUCTURE

Facile synthesis, crystal growth, characterization and computational study of new pyridine‐based halogenated hydrazones: Unveiling the stabilization behavior in terms of noncovalent interactions

(2019) Akbar Ali et al.   APPLIED ORGANOMETALLIC CHEMISTRY

DFT and single crystal analysis of the pyrimethamine-based novel co-crystal salt: 2,4-diamino-5-(4-chloro-phenyl)-6-ethylpyrimidin-1-ium:4-hydroxybenzoate:methanol:hydrate (1:1:1:1) (DEHMH)

(2019) Muhammad Ashfaq et al.   JOURNAL OF MOLECULAR STRUCTURE

Structural parameters, electronic, linear and nonlinear optical exploration of thiopyrimidine derivatives: A comparison between DFT/TDDFT and experimental study

(2019) Ajaz Hussain et al.   JOURNAL OF MOLECULAR STRUCTURE

Molecular Structure of a Free-Base β-Octaiodo-meso-tetraarylporphyrin. A Rational Route to cis Porphyrin Tautomers?

(2018) Ivar K. Thomassen et al.   CRYSTAL GROWTH & DESIGN

Structural Characterization of a New Chalcone Compound Containing a Thiophene Moiety: (E)-3-(5-Bromothiophen-2-YL)-1- (2,5-Dichlorothiophen-3-YL)-2-Propen-1-One

(2018) G. E. Delgado et al.   JOURNAL OF STRUCTURAL CHEMISTRY

Facile synthesis, single crystal analysis, and computational studies of sulfanilamide derivatives

(2017) Muhammad Nawaz Tahir et al.   JOURNAL OF MOLECULAR STRUCTURE

Spectroscopic studies (FTIR, FT-Raman and UV–Visible), normal coordinate analysis, NBO analysis, first order hyper polarizability, HOMO and LUMO analysis of (1R)-N-(Prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine molecule by ab initio HF and density functional methods

(2013) S. Muthu et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Organic Semiconductors and Conductors with tert-Butyl Substituents

(2012) Toshiki Higashino et al.   Crystals

Visualisation and characterisation of voids in crystalline materials

(2010) Michael J. Turner et al.   CRYSTENGCOMM

Density functional study of the corrosion inhibition properties of 1,2,4-triazole and its amino derivatives

(2009) A. Lesar et al.   CHEMICAL PHYSICS LETTERS

4-Hydroxy-2-quinolones 144. Alkyl-, arylalkyl-, and arylamides of 2-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxylic acid and their diuretic properties

(2008) I. V. Ukrainets et al.   Chemistry of Heterocyclic Compounds

Hirshfeld surface analysis

(2008) Mark A. Spackman et al.   CRYSTENGCOMM

Synthesis and pharmacological screening of derivatives of isoxazolo[4,5-d]pyrimidine

(2008) Edwin Wagner et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Synthesis and antiinflammatory activity of some pyrimidines and thienopyrimidines using 1-(2-Benzo[d][1,3]dioxol-5-yl)vinyl)-4-mercapto-6-methylpyrimidine-5-yl)ethan-2-one as a starting material

(2008) Nabil H. Ouf et al.   MONATSHEFTE FUR CHEMIE

cclib: A library for package-independent computational chemistry algorithms

(2007) Noel M. O'boyle et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY