Now showing items 1-10 of 33
Transition metal atoms encapsulated in adamantane molecules
(ELSEVIER SCIENCE SA, 2011)
We performed a first principles total energy investigation on the structural, electronic, and magnetic properties of 3d-transition metal-encapsulated adamantane molecules (TM@C(10)H(16). with TM = Cr, Mn, Fe, Co, and Ni). ...
Functionalized adamantane: Building blocks for nanostructure self-assembly
(AMER PHYSICAL SOC, 2009)
We report first-principles calculations on the electronic and structural properties of chemically functionalized adamantane molecules, either in isolated or crystalline forms. Boron and nitrogen functionalized molecules, ...
Crystal structure of 4-[(adamantan-1-yl)amino]naphthalene-1,2-dione
The title compound, C20H21NO2, an example of a stable 1,2-naphthoquinone, was determined by single-crystal X-ray diffraction analysis at 100 K. This structure illustrates steric buttressing of the adamantanyl group, forcing ...
Intermolecular interactions in crystalline 1-(adamantane-1-carbonyl)-3-substituted thioureas with Hirshfeld surface analysis
(Royal Society of Chemistry, 2015-08)
The conformationally congested species 1-(adamantane-1-carbonyl)-3-(2,4,6-trimethylphenyl)thiourea has been prepared and fully characterized by elemental analyses, FTIR, 1H NMR, 13C NMR and mass spectrometry. Its crystal ...
The role of substituents in the molecular and crystal structure of 1-(adamantane-1-carbonyl)-3-(mono)- and 3,3-(di) substituted thioureas
(Elsevier Science, 2014-05-22)
Three novel 1-(adamantane-1-carbonyl) thioureas were synthesized by the reaction of adamantyl isothiocyante with corresponding amines and fully characterized by spectroscopy methods. Two isomeric species, i.e. 1-(adamant ...
Crystal engineering using functionalized adamantane
(IOP PUBLISHING LTD, 2010)
We performed a first-principles investigation on the structural, electronic and optical properties of crystals made of chemically functionalized adamantane molecules. Several molecular building blocks, formed by boron and ...
Structural, Electronic, and Vibrational Properties of Amino-adamantane and Rimantadine Isomers
(AMER CHEMICAL SOC, 2010)
We performed a first principles total energy investigation on the structural, electronic, and vibrational propel ties of adamantane molecules, functionalized with amine and ethanamine groups. We computed the vibrational ...
A theoretical investigation of steric effects on H-1 chemical shifts of camphor and norcamphor derivatives
(Elsevier Science BvAmsterdamHolanda, 2006)
Vibrational spectra and molecular structure of isomeric 1-(adamantan-1-ylcarbonyl)-3-(dichlorophenyl)thioureas
(Elsevier Science, 2017-02)
1-(adamantan-1-ylcarbonyl)-3-(2,3-dichlorophenyl)thiourea, 1, and 1-(adamantan-1-ylcarbonyl)-3-(2,5-dichlorophenyl)thiourea, 2, were synthesized in reasonable yields from admanantyl-1-carbonyl chloride and ammonium thiocyanate ...