Asath Bahadur | Kalasalingam University (original) (raw)
Papers by Asath Bahadur
Optik - International Journal for Light and Electron Optics, 2016
Asian Journal of Chemistry, 2016
Optik - International Journal for Light and Electron Optics, 2015
Journal of Minerals and Materials Characterization and Engineering, 2012
Acta Crystallographica Section C Crystal Structure Communications, 1991
C6H]lN302+.2NO3, Mr=281-18, monoclinic, P2]/a, a=8.370(2), b=14-973(3), c= 9.342 (2) A, /3= 100.6... more C6H]lN302+.2NO3, Mr=281-18, monoclinic, P2]/a, a=8.370(2), b=14-973(3), c= 9.342 (2) A, /3= 100.69(2) °, V= 1150 (1)/~ 3, Z=4, Dm= 1-622 (flotation), Dx = 1.623 gcm -3, A(Mo Ka) = 0.71073/~, /z = 1-62 cm-~, F(000) = 584, T=293K, R=0.035, wR=0.037 for 1104
Zeitschrift für Kristallographie - Crystalline Materials, 1992
... The structure of this complex is already known (Hahn and Buerger, 1957; Hahn, 1960). The fina... more ... The structure of this complex is already known (Hahn and Buerger, 1957; Hahn, 1960). The final value of the Addressfor correspondence: Dr. S. Natarajan, School of Physics, Madurai Kamaraj University, Madurai 625 021, India. Page 2. 266 S. Natarajan et al. ...
Zeitschrift für Kristallographie, 1992
... The structure of this complex is already known (Hahn and Buerger, 1957; Hahn, 1960). The fina... more ... The structure of this complex is already known (Hahn and Buerger, 1957; Hahn, 1960). The final value of the Addressfor correspondence: Dr. S. Natarajan, School of Physics, Madurai Kamaraj University, Madurai 625 021, India. Page 2. 266 S. Natarajan et al. ...
Zeitschrift für Kristallographie, 1995
... S. Asath Bahadur and R. K. Rajaram* ... But only a few structural studies on the complexes of... more ... S. Asath Bahadur and R. K. Rajaram* ... But only a few structural studies on the complexes of inorganic acids with oe-alanine have been reported so far: DL-alanine (Donohue, 1950) L-alanine (Simpson, Marsh, 1986; Leh-mann, Koetzle, Hamilton, 1972),ß-alanine (Parimala, Pant ...
Zeitschrift für Kristallographie, 1995
ABSTRACT DL-aspartic acid nitrate monohydrate, (C4H8NO4)(+) (NO3)(-). H2O, M = 214.128, triclinic... more ABSTRACT DL-aspartic acid nitrate monohydrate, (C4H8NO4)(+) (NO3)(-). H2O, M = 214.128, triclinic, P ($) over bar 1, a = 5.680(1) Angstrom, b = 7.331(2) Angstrom, c = 10.812(1) Angstrom, alpha = 76.74(1)degrees, beta = 105.33(1)degrees, gamma = 96.41(1)degrees, V = 422.0 Angstrom(3), D-m = 1.66 g cm(-3) (flotation), D-c = 1.685 g cm(-3,) Z = 2, mu = 1.561 cm(-1,) lambda(MoK alpha) = 0.70926 Angstrom. The crystal structure was solved by direct, Fourier and difference-Fourier methods and refined by full-matrix least-squares technique to an R = 0.041 and wR = 0.049 for 1249 unique reflections. The aspartic acid molecule exists in cationic form by the protonation of the alpha-carboxylic group. All the hydrogen atoms were located by difference-Fourier-syntheses.
Zeitschrift für Kristallographie, 1993
... Crystal structure of L-leucine nitrate S. Asath Bahadur, RK Rajaram, M. Nethaji* and S. Natar... more ... Crystal structure of L-leucine nitrate S. Asath Bahadur, RK Rajaram, M. Nethaji* and S. Natarajan School of Physics, Madurai Kamaraj University, Madurai 625 021, India Received: August 23, 1991 Crystal structure / Leucine / Aminoacid Abstract. ...
Zeitschrift für Kristallographie, 1994
... Dark-blue colored transluscent rhombic plates of approximate size 3.0 x 3.0 x 0.2 mm3 * Corre... more ... Dark-blue colored transluscent rhombic plates of approximate size 3.0 x 3.0 x 0.2 mm3 * Correspondence author: S. Natarajan. Madurai Kamaraj University. Dep. of Physics. Madurai 625 021, India. were obtained after a few days. ...
Acta Crystallographica Section E Structure Reports Online
In the title compound, C4H8N3O+·C7H5O2−, the asymmetric unit comprises one creatininium cation an... more In the title compound, C4H8N3O+·C7H5O2−, the asymmetric unit comprises one creatininium cation and one benzoate anion. Intermolecular N—H⋯O hydrogen bonds link the cations and anions into ion pairs, which are further linked into zigzag chains by other N—H⋯O hydrogen bonds. The crystal packing also exhibits weak intermolecular C—H⋯O hydrogen bonds and dipole–dipole interactions.
Journal of Molecular Structure, 2015
ABSTRACT The new semi-organic crystal of 4-aminium antipyrine chloride was grown as a single crys... more ABSTRACT The new semi-organic crystal of 4-aminium antipyrine chloride was grown as a single crystal by slow evaporation solution growth method. The crystal and molecular structure of the grown crystal was determined by single crystal diffraction techniques. The single crystal XRD studies reveal that the phenyl ring and pyrazolone ring of the cation has been inclined at an angle of 52.3 (1)°. The molecular aggregations were stabilized through intricate three dimensional hydrogen bonding network formed by the classical N–H⋯O and N–H⋯Cl hydrogen bonds. The cationic dimer R22(10) motif formed through N–H⋯O intermolecular hydrogen bonds was observed around the inversion center of the unit cell. The amino group from the cation and the chlorine anion was linked through N–H⋯Cl intermolecular hydrogen bond leading to a R24 (8) ring motif. These two ring motifs were extended along the a-axis of the unit cell and forms a hydrophilic layer at z = 0 and 1, which is sandwiched between the hydrophobic layer at z = 1/2. Geometry optimization of the molecules was done by Density Functional Theory (DFT) using the B3LYP function and Hartree–Fock (HF) level with 6-311++G(d,p) basis set. The optimized molecular geometry and computed vibrational spectra were compared with experimental results which show a significant agreement. The natural bond orbital (NBO) analysis was carried out to interpret hyperconjucative interaction and intramolecular charge transfer (ICT). The chemical hardness, electro-negativity and chemical potential of the molecule were carried out by HOMO-LUMO plot. The lower band gap value of the frontier orbitals shows the possible bioactivity of the molecule.
X-ray Structure Analysis Online, 2009
Indian Journal of Materials Science, 2013
Acta Crystallographica Section E-structure Reports Online, 2005
ABSTRACT The title compound, C(4)H(9)N(2)O(3)(+)center dot NO3-, crystallizes with two asparagini... more ABSTRACT The title compound, C(4)H(9)N(2)O(3)(+)center dot NO3-, crystallizes with two asparaginium cations and two nitrate anions in the asymmetric unit. In both asparaginium residues, protonation take place at the carboxyl O atom cis to the amine group. Cation I exists in a trans conformation, whereas cation II exhibits a gauche I conformation. A straight head-to-tail sequence is observed for one of the asparaginium cations. The crystal structure is stabilized by inter- and intramolecular hydrogen bonding.
Optik - International Journal for Light and Electron Optics, 2016
Asian Journal of Chemistry, 2016
Optik - International Journal for Light and Electron Optics, 2015
Journal of Minerals and Materials Characterization and Engineering, 2012
Acta Crystallographica Section C Crystal Structure Communications, 1991
C6H]lN302+.2NO3, Mr=281-18, monoclinic, P2]/a, a=8.370(2), b=14-973(3), c= 9.342 (2) A, /3= 100.6... more C6H]lN302+.2NO3, Mr=281-18, monoclinic, P2]/a, a=8.370(2), b=14-973(3), c= 9.342 (2) A, /3= 100.69(2) °, V= 1150 (1)/~ 3, Z=4, Dm= 1-622 (flotation), Dx = 1.623 gcm -3, A(Mo Ka) = 0.71073/~, /z = 1-62 cm-~, F(000) = 584, T=293K, R=0.035, wR=0.037 for 1104
Zeitschrift für Kristallographie - Crystalline Materials, 1992
... The structure of this complex is already known (Hahn and Buerger, 1957; Hahn, 1960). The fina... more ... The structure of this complex is already known (Hahn and Buerger, 1957; Hahn, 1960). The final value of the Addressfor correspondence: Dr. S. Natarajan, School of Physics, Madurai Kamaraj University, Madurai 625 021, India. Page 2. 266 S. Natarajan et al. ...
Zeitschrift für Kristallographie, 1992
... The structure of this complex is already known (Hahn and Buerger, 1957; Hahn, 1960). The fina... more ... The structure of this complex is already known (Hahn and Buerger, 1957; Hahn, 1960). The final value of the Addressfor correspondence: Dr. S. Natarajan, School of Physics, Madurai Kamaraj University, Madurai 625 021, India. Page 2. 266 S. Natarajan et al. ...
Zeitschrift für Kristallographie, 1995
... S. Asath Bahadur and R. K. Rajaram* ... But only a few structural studies on the complexes of... more ... S. Asath Bahadur and R. K. Rajaram* ... But only a few structural studies on the complexes of inorganic acids with oe-alanine have been reported so far: DL-alanine (Donohue, 1950) L-alanine (Simpson, Marsh, 1986; Leh-mann, Koetzle, Hamilton, 1972),ß-alanine (Parimala, Pant ...
Zeitschrift für Kristallographie, 1995
ABSTRACT DL-aspartic acid nitrate monohydrate, (C4H8NO4)(+) (NO3)(-). H2O, M = 214.128, triclinic... more ABSTRACT DL-aspartic acid nitrate monohydrate, (C4H8NO4)(+) (NO3)(-). H2O, M = 214.128, triclinic, P ($) over bar 1, a = 5.680(1) Angstrom, b = 7.331(2) Angstrom, c = 10.812(1) Angstrom, alpha = 76.74(1)degrees, beta = 105.33(1)degrees, gamma = 96.41(1)degrees, V = 422.0 Angstrom(3), D-m = 1.66 g cm(-3) (flotation), D-c = 1.685 g cm(-3,) Z = 2, mu = 1.561 cm(-1,) lambda(MoK alpha) = 0.70926 Angstrom. The crystal structure was solved by direct, Fourier and difference-Fourier methods and refined by full-matrix least-squares technique to an R = 0.041 and wR = 0.049 for 1249 unique reflections. The aspartic acid molecule exists in cationic form by the protonation of the alpha-carboxylic group. All the hydrogen atoms were located by difference-Fourier-syntheses.
Zeitschrift für Kristallographie, 1993
... Crystal structure of L-leucine nitrate S. Asath Bahadur, RK Rajaram, M. Nethaji* and S. Natar... more ... Crystal structure of L-leucine nitrate S. Asath Bahadur, RK Rajaram, M. Nethaji* and S. Natarajan School of Physics, Madurai Kamaraj University, Madurai 625 021, India Received: August 23, 1991 Crystal structure / Leucine / Aminoacid Abstract. ...
Zeitschrift für Kristallographie, 1994
... Dark-blue colored transluscent rhombic plates of approximate size 3.0 x 3.0 x 0.2 mm3 * Corre... more ... Dark-blue colored transluscent rhombic plates of approximate size 3.0 x 3.0 x 0.2 mm3 * Correspondence author: S. Natarajan. Madurai Kamaraj University. Dep. of Physics. Madurai 625 021, India. were obtained after a few days. ...
Acta Crystallographica Section E Structure Reports Online
In the title compound, C4H8N3O+·C7H5O2−, the asymmetric unit comprises one creatininium cation an... more In the title compound, C4H8N3O+·C7H5O2−, the asymmetric unit comprises one creatininium cation and one benzoate anion. Intermolecular N—H⋯O hydrogen bonds link the cations and anions into ion pairs, which are further linked into zigzag chains by other N—H⋯O hydrogen bonds. The crystal packing also exhibits weak intermolecular C—H⋯O hydrogen bonds and dipole–dipole interactions.
Journal of Molecular Structure, 2015
ABSTRACT The new semi-organic crystal of 4-aminium antipyrine chloride was grown as a single crys... more ABSTRACT The new semi-organic crystal of 4-aminium antipyrine chloride was grown as a single crystal by slow evaporation solution growth method. The crystal and molecular structure of the grown crystal was determined by single crystal diffraction techniques. The single crystal XRD studies reveal that the phenyl ring and pyrazolone ring of the cation has been inclined at an angle of 52.3 (1)°. The molecular aggregations were stabilized through intricate three dimensional hydrogen bonding network formed by the classical N–H⋯O and N–H⋯Cl hydrogen bonds. The cationic dimer R22(10) motif formed through N–H⋯O intermolecular hydrogen bonds was observed around the inversion center of the unit cell. The amino group from the cation and the chlorine anion was linked through N–H⋯Cl intermolecular hydrogen bond leading to a R24 (8) ring motif. These two ring motifs were extended along the a-axis of the unit cell and forms a hydrophilic layer at z = 0 and 1, which is sandwiched between the hydrophobic layer at z = 1/2. Geometry optimization of the molecules was done by Density Functional Theory (DFT) using the B3LYP function and Hartree–Fock (HF) level with 6-311++G(d,p) basis set. The optimized molecular geometry and computed vibrational spectra were compared with experimental results which show a significant agreement. The natural bond orbital (NBO) analysis was carried out to interpret hyperconjucative interaction and intramolecular charge transfer (ICT). The chemical hardness, electro-negativity and chemical potential of the molecule were carried out by HOMO-LUMO plot. The lower band gap value of the frontier orbitals shows the possible bioactivity of the molecule.
X-ray Structure Analysis Online, 2009
Indian Journal of Materials Science, 2013
Acta Crystallographica Section E-structure Reports Online, 2005
ABSTRACT The title compound, C(4)H(9)N(2)O(3)(+)center dot NO3-, crystallizes with two asparagini... more ABSTRACT The title compound, C(4)H(9)N(2)O(3)(+)center dot NO3-, crystallizes with two asparaginium cations and two nitrate anions in the asymmetric unit. In both asparaginium residues, protonation take place at the carboxyl O atom cis to the amine group. Cation I exists in a trans conformation, whereas cation II exhibits a gauche I conformation. A straight head-to-tail sequence is observed for one of the asparaginium cations. The crystal structure is stabilized by inter- and intramolecular hydrogen bonding.