HYDROGEN-BONDING EFFECTS BETWEEN POLYVINYLPYRROLIDONE (PVP), PVP (C6H9NO)N AND WATER, PVP-W, WERE STUDIED USING CALCULATED ELECTRIC FIELD GRADIENT (EFG) FOR OXEGEN AND HYDROGEN NUCLEI VIA DENSITY FUNCTIONAL THEORY. THE CALCULATIONS WERE CARRIED OUT AT THE B3LYP AND B3PW91 LEVELS WITH THE 6-311+G* BASIS SET VIA THE GAUSSIAN 03 PACKAGE. NUCLEAR QUADRUPLE COUPLING CONSTANTS, C (Q), AND ASYMMETRY PARAMETERS, H(Q), ARE REPORTED FOR 17O AND 2H IN PVP AND PVP-W. IT WAS SHOWN THAT BOTH EFG TENSORS ARE SENSITIVE TO HYDROGEN-BONDING INTERACTIONS, NQR PARAMETERS OF 17O AND 2H UNDERGO SIGNIFICANT CHANGES FROM PVP TO PVP-W AND CALCULATING BOTH TENSORS IS AN ADVANTAGE LOWER VALUES OF QUADRUPOLE COUPLING CONSTANTS OF ASYMMETRY PARAMETERS IN THE PVP-W. THE DIFFERENCE IN THE QUADRUPOLE COUPLING CONSTANT C (Q) BETWEEN PVP AND PVP-W WAS ANALYZED IN DETAIL AND HB MIGHT BE IMPORTANT FACTORS IN THE INTERACTION BETWEEN PVP AND WATER.

INTRODUCTION: SINCE AFTER THE DISCOVERY OF NOVEL NANO MATERIALS EXTENSIVE INVESTIGATION OF ADSORPTION ON THESE REMARKABLE SUBSTRATES HAVE BEEN DONE. MUCH OF THIS EFFORT HAS BEEN DIRECTED TOWARD POTENTIAL APPLICATIONS, SUCH AS GAS STORAGE, GAS ADSORPTION AND GAS SEPARATION, WHICH EXPLOIT THE FACT THAT EVERY SINGLE-WALL OF NANO TUBE CAN PROVIDE TWO SURFACES, INSIDE AND OUTSIDE OF THE TUBE, FOR POTENTIAL GAS ADSORPTION[1-5]. IN THIS RESEARCH THE STRUCTURAL, QUANTUM, NMR AND NQR PARAMETERS OF PRISTINE AND C-DOPED ON THE (4, 4) ARMCHAIR AND (8, 0) ZIGZAG MODELS OF BORON PHOSPHIDE NANOTUBES (BPNTS) HAVE BEEN INVESTIGATED BY DENSITY FUNCTIONAL THEORY (DFT).

OVER THE LAST DECADE, A SIGNIFICANT EFFORT HAS BEEN MADE TO FORM BN NANOTUBES (BNNTS) BECAUSE OF THEIR HIGH POTENTIAL IN FUTURE ELECTRONIC AND MECHANICAL DEVICES. IN FACT, BNNT S HAVE BEEN PREDICTED TO BE WIDE BAND-GAP SEMICONDUCTORS INDEPENDENT OF RADIUS, CHIRALITY AND THE NUMBER OF TUBULAR SHELLS. BORON NITRIDE (BN) NANOTUBES WERE SUCCESSFULLY SYNTHESIZED[1] SHORTLY AFTER PREDICTION IN THEORY[2], WHICH ARE KNOWN TO BE WIDE GAP SEMICONDUCTORS WITH BAND GAPS ABOUT 5.5 EV, AND IN THEIR NATIVE STATE ARE ESSENTIALLY ELECTRICAL INSULATING. LIKE CARBON NANOTUBES, BN NANOTUBES ALSO POSSESS HIGH SURFACE AREA, UNIQUE PHYSICAL PROPERTIES, AND MORPHOLOGY. IN THIS WORK NMR AND NQR PARAMETERS OF GE-DOPED ON THE (6, 0) AND (10, 0) ZIGZAG MODELS OF BNNTS ARE CALCULATED FROM OPTIMIZED STRUCTURES BY USING DFT THEORY.THE RESULTS SHOW THAT WITH DOPING GE THE CSI PARAMETERS OF B42 AND B44 OF TWO-NANOTUBE INCREASE AND AT N33, N34 AND N53 SITES DECREASE SIGNIFICANTLY FROM ORIGINAL VALUES DUE TO DONOR ELECTRON EFFECT OF GE. THE CQ PARAMETERS AT LAYERS ONE AND TWO INCREASE AND OTHER LAYERS DECREASE.

MEDAZEPAM (FIG.1) IS A MEMBER OF BENZODIAZEPINE FAMILY. BENZODIAZEPINES ARE HISTORIC DRUGS OF WIDE IMPORTANCE IN MEDICINAL CHEMISTRY, HAVING A BROAD RANGE OF PHARMACOLOGICAL ACTIVITIES [1-3]. THE MAIN SECTION OF A BENZODIAZEPINE CONSISTS OF A SEVEN -MEMBERED PARTIALLY SATURATED RING WITH...

IN THIS WORK, THE SOLVENT EFFECT ON THE 14N NQR AND ELECTRONIC SPECTRA OF CR(CO)5PY WERE INVESTIGATED BY MODIFIED PERDEW-WANG EXCHANGE AND CORRELATION (MPW1PW91) METHOD. THE CALCULATIONS OF SYSTEMS CONTAIN C, N, H AND O DESCRIBED BY THE STANDARD 6-311G(D,P) BASIS SET. FOR CR ELEMENT STANDARD LANL2DZ BASIS SET ARE USED AND IRON DESCRIBED BY EFFECTIVE CORE POTENTIAL (ECP) OF WADT AND HAY PSEUDOPOTENTIAL WITH A DOUBLET-X VALANCE USING THE LANL2DZ. THE NQR FREQUENCIES OF NITROGEN ATOMS IN CR(CO)5PY IN THE GAS PHASE AND DIFFERENT SOLVENTS WERE CALCULATED. THESE VALUES SHOW THAT CZZ AND C VALUES DECREASE FROM THE GAS PHASE TO THE SOLUTION. ON THE OTHER HAND, U+, U-, AND U0 FREQUENCIES ARE SENSITIVE TO SOLVENT MOLECULES. THERE ARE GOOD LINEAR RELATIONSHIPS BETWEEN THESE VALUES AND DIELECTRIC CONSTANTS.

IN THE LAST YEARS, MUCH INVESTIGATION HAS BEEN DONE TO FIND NEW SENSORS MATERIALS FOR CARBON MONOXIDE (CO). CARBON MONOXIDE IS A HARMFUL GAS FOR THE HUMAN BODY AND IS ALSO A MAIN CAUSE OF AIR POLLUTION. THEREFORE, MANY INVESTIGATIONS HAVE BEEN UNDERTAKEN TO DEVELOP RAPID, SIMPLE, AND SENSITIVE METHODS FOR DETECTING AND ADSORBING CO [2-3]. IN THIS PROJECT WE CONSIDERED THE (4, 4) ARMCHAIR OF (BNNTS) AS A CANDIDATE FOR THIS PROPOSE.THE STRUCTURAL AND ELECTRICAL PROPERTIES OF ADSORPTION OF CO ON OUTER SURFACE OF (4, 4) ARMCHAIR (SEE FIG.1) ARE INVESTIGATED AT B3LYP LEVEL OF THEORY USING THE GAUSSIAN 03 SET OF PROGRAMS. THE CALCULATED EFG TENSOR EIGENVALUES IN THE PRINCIPAL AXIS SYSTEM ARE CONVERTED INTO MEASURABLE NQR PARAMETERS (CQ), (CQ)) USING BELLOW EQUATIONS. THE STANDARD Q VALUES (Q (11B) =40.59 MB) REPORTED BY PYYKKO.

AFTER DISCOVERY OF CARBON NANOTUBE (CNT) BY IIJIMA [1] NUMEROUS STUDIES DEDICATED TO THE INVESTIGATIONS OF PROPERTIES AND APPLICATIONS OF THESE NOVEL MATERIALS [2, 3]. THE CONSIDERABLE STUDIES DEDICATED TO THE INVESTIGATION OF NON-CARBON BASED NANOTUBES THAT THE COUNTERPARTS OF GROUPS III AND V OF ELEMENTS, SUCH AS BORON NITRIDE, ALUMINIUM NITRIDE, GALLIUM NITRIDE, INDIUM NITRIDE, BORON PHOSPHIDE, ALUMINIUM PHOSPHIDE, GALLIUM PHOSPHIDE, AND INDIUM PHOSPHIDE COUNTERPARTS. THE THEORETICAL STUDIES SHOW THAT THE ELECTRONIC PROPERTY, BAND GAP OF ENERGY AND NMR PARAMETERS OF THESE NANOTUBES ARE ALMOST INDEPENDENT OF THE NUMBER OF WALLS [4]. IN THE PRESENT WORK, WE HAVE INVESTIGATED THE ELECTRONIC AND STRUCTURAL PROPERTIES OF ALUMINIUM PHOSPHIDE NANOTUBE (ALPNTS) BASED ON DFT METHODS .THE GEOMETRICAL STRUCTURES OF PRISTINE AND GE-DOPED (6, 0), (8, 0) AND (10, 0) ZIGZAG MODELS OF ALPNTS ARE OPTIMIZED BY USING B3LPY LEVEL OF THEORY AND 6-31G** BASE SET. THE STRUCTURAL PARAMETERS INVOLVING BOND LENGTH, BOND ANGLE, DOPING ENERGY, BAND GAP AND NQR PARAMETERS OF UNDOPED AND GE-DOPED OF ABOVE ZIGZAG MODELS OF ALPNTS ARE CALCULATED. THE RESULTS REVEAL THAT WITH DOPING GE THE BOND LENGTH OF NEIGHBOURHOOD OF GE DOPED AT THREE MODELS INCREASE FROM UNDOPED MODELS AND THE BOND ANGLE DECREASE. THE RESULTS SHOW THAT DOPING ENERGY AT (6, 0) ZIGZAG MODEL IS MORE NEGATIVE THAN OTHER MODELS. THE ENERGY OF INTERACTION BETWEEN 27AL NUCLEI WITH EFG TENSOR IS DEFINED AS QUADRUPOLE COUPLING CONSTANT (CQ) WHICH IS EITHER EXPERIMENTALLY MEASURED BY NQR SPECTROSCOPY OR COMPUTED BY QUANTUM CHEMICAL CALCULATIONS. THE RESULTS REVELS THAT THE VALUES OF CQ (27AL) AT FIRST LAYER OF ALL MODELS ARE LARGEST AMONG OTHER LAYERS. THE AL ATOMS PLACED AT THE FIRST LAYER PLAY DOMINANT ROLES IN DETERMINING THE ELECTRONIC BEHAVIOR OF NANOTUBE.

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ΣISO) AND NQR TENSORS (XZZ AND QZZ) IN THE GAS PHASE THAN WATER ONE. NATURAL BOND ORBITAL (NBO) ANALYSIS ALSO SHOWED THAT THE LONE PAIR ELECTRONS OF NITROGEN (LPN) HAVE A HIGHER OCCUPANCY AND LOWER RESONANCE ENERGY IN THE WATER PHASE THAN THE GAS ONE. HOWEVER, IT CAN BE CONCLUDED THAT WATER BULK LEADS TO DECREASE OF NITROGEN CONTRIBUTION IN INTRA-MOLECULAR INTERACTIONS OF MESCALINE. THE PROBABLE REASON OF THIS PHENOMENA CAN BE PARTICIPATING OF NITROGEN ATOM IN THE HYDROGEN BOND FORMATION AND INTER-MOLECULAR INTERACTIONS.HOWEVER, THE RELATIVE STABILITY INCREASES WHILE NQR-NMR PARAMETERS DECREASE.

MESCALINE OR 3, 4, 5-TRIMETHOXYPHENETHYLAMINE (SEE FIG.1) IS A NATURALLY OCCURRING PSYCHEDELIC ALKALOID OF THE PHENETHYLAMINE CATEGORY, KNOWN FOR ITS MIND-ALTERING EFFECTS SIMILAR TO THOSE OF PSILOCYBIN. IT IS FOUND IN THE PEYOTE CACTUS, THE SAN PEDRO CACTUS AND IN THE PERUVIAN TORCH AND IN SMALL AMOUNTS IN SPECIAL MEMBERS OF THE FABACEAE (BEAN) CLASS [1, 2].IN THIS STUDY, DENSITY FUNCTIONAL THEORY (DFT) WAS USED TO INVESTIGATE THE EFFECTS OF IMPLICIT WATERS AND INTRA-MOLECULAR INTERACTIONS ON THE RELATIVE STABILITY AND NMR-NQR PARAMETERS OF MESCALINE AT THE B3LYP/6-311++G** LEVEL OF THEORY. RESULTS REPRESENTED THE STABILITY AND NMR-NQR TENSORS ARE AFFECTED BY THE IMPLICIT WATERS AND THE RELATIVE STABILITY IN THE WATER PHASE IS MORE THAN IT IS IN GASEOUS FORMER. FURTHERMORE, NITROGEN NUCLEUS HASHIGHER VALUE OFCHEMICAL SHIELDING (SISO) AND NQR TENSORS (XZZAND QZZ) IN GAS PHASE THAN WATER FORMER. NBO ANALYSIS ALSO SHOWED THAT THE LONE PAIR ELECTRONS OF NITROGEN (LPN) HAVE A HIGHER OCCUPANCY AND LOWER RESONANCE ENERGY IN WATER PHASE THANGAS FORMER. HOWEVER, IT CAN BE CONCLUDED THAT WATER BULK LEADS TO DECREASE OF NITROGEN CONTRIBUTION IN INTRA-MOLECULAR INTERACTIONS OF MESCALINE. THE PROBABLE REASON OF THIS PHENOMENA CAN BE PARTICIPATING OF NITROGEN ATOM IN THE HYDROGEN BOND FORMATION AND INTER-MOLECULAR INTERACTIONS. HOWEVER, THE RELATIVE STABILITY INCREASES WHILE NQR-NMR PARAMETERS DECREASE.