@article { ISI:000266061500016,
	title = {Dependence of Si-29 NMR chemical shielding properties of precursor silicate species, Q(0) on its local structure at the pre-nucleation stages of zeolite synthesis - a DFT based computational correlation},
	journal = {Microporous and Mesoporous Materials},
	volume = {122},
	number = {1-3},
	year = {2009},
	month = {JUN},
	pages = {105-113},
	publisher = {ELSEVIER SCIENCE BV},
	address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS},
	abstract = {<p>The exploration for new zeolite structures with tailored framework architectures for enhanced catalytic applications requires the knowledge about their nucleation and crystallization at molecular level. Nuclear magnetic resonance (NMR) is one of the most widely tried techniques to understand this. However, by NMR, it is difficult to accurately assign the molecular level precursor silicate structures at the pre-nucleation stages of zeolite synthesis. Hence, understanding the chemical shielding of such precursor molecules using quantum mechanical (QM) computations is extremely useful. Alkali is a fundamental component in the alkali based hydrothermal zeolite synthesis and its nature plays a major role. In the present report, we attempt to understand the differences in the local structure of the primary building block such as Si(OH)(4) (Q(0) silicate species) due to the associated alkali and their influence on NMR chemical shielding properties. Present work reports the calculation of Si-29 NMIR isotropic chemical shifts of T species with different cations such as Na, K and Ca using density functional theory (DFT). Results of natural bonding orbital (NBO) analysis, Perturbation theory energy analysis and electron density iso-surfaces were employed to obtain a deeper insight about their influence on the chemical shielding and on zeolite synthesis. (C) 2009 Elsevier Inc. All rights reserved.</p>},
	keywords = {Ab initio method, Density Functional Theory (DFT), Electron density, NBO analysis, Perturbation theory, Q(0) silicate species, Si-29 NMR chemical shift, synthesis, zeolite},
	issn = {1387-1811},
	doi = {10.1016/j.micromeso.2009.02.022},
	author = {Selvaraj, Kaliaperumal and Kurian, Reshmi}
}
@article { ISI:000314791100023,
	title = {Novel vanadium n-propylamino phosphate catalyst: synthesis, characterization and applications},
	journal = {Materials Research-Ibero-American Journal of Materials},
	volume = {16},
	number = {1},
	year = {2013},
	month = {JAN},
	pages = {181-189},
	publisher = {UNIV FED SAO CARLOS, DEPT ENGENHARIA MATERIALS},
	address = {LABORATORIA DE MATERIAIS VITREOS, CAIXA POSTAL 676, SAO CARLOS, 13565-905SP, BRAZIL},
	abstract = {<p>A novel, lamellar type Vanadium n-propylamino phosphate catalyst is synthesized and characterized by using various physicochemical techniques such as Powder X-ray diffraction, Scanning electron microscopy/Energy dispersive X-ray analysis, Thermogravimetry/Differential thermal analysis, Fourier transform Infrared analysis, Electron spin resonance spectroscopy, Ultraviolet - Visible Diffuse reflectance spectroscopy, X-ray Photoelectron spectroscopy, P-31 Magic angle spinning Nuclear Magnetic Resonance spectroscopy and Catalytic applications toward Octahydroquinazolinone synthesis. It is found that the n-propylamine is present as sandwich between Vanadyl phosphate layers. Most of the Vanadium is present as V4+ ions in tetrahedral co-ordination. Vanadium n-propylamino phosphate catalyses Octahydroquinazolinone synthesis more effeciently and the optimum conditions required for Octahydroquinazolinone synthesis are, Benzaldehyde (2 mmol), Dimedone (2 mmol), Urea (4 mmol), Methanol + Water (1:1, 5 mL) and Catalyst (0.05 g). A plausible mechanism is also proposed.</p>},
	keywords = {n-propylamino phosphate, octahydroquinazolinones, synthesis, Vanadium},
	issn = {1516-1439},
	doi = {10.1590/S1516-14392012005000161},
	author = {Anumula, Rajini and Nookaraju, Muralasetti and Selvaraj, Kaliaperumal and Reddy, Ingala Ajit Kumar and Narayanan, Venkatathri}
}
