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Study of the mechanism of electron-transfer quenching by boron− nitrogen adducts in fluorescent sensors
The mechanism of the change in fluorescence quenching by the amine in boronic acid-
based carbohydrate sensor molecules has been explored using density functional theory …
based carbohydrate sensor molecules has been explored using density functional theory …
On the applicability of the HSAB principle through the use of improved computational schemes for chemical hardness evaluation
Finite difference schemes, named Compact Finite Difference Schemes with Spectral‐like
Resolution, have been used for a less crude approximation of the analytical hardness …
Resolution, have been used for a less crude approximation of the analytical hardness …
Thermochemistry for the dehydrogenation of methyl-substituted ammonia borane compounds
Atomization energies at 0 K and heats of formation at 0 and 298 K are predicted for (CH3)
H2N− BH3,(CH3) HN BH2,(BH3) HN CH2,(CH3) H2B− NH3,(CH3) HB NH2, and (NH3) …
H2N− BH3,(CH3) HN BH2,(BH3) HN CH2,(CH3) H2B− NH3,(CH3) HB NH2, and (NH3) …
Covalent and ionic nature of the dative bond and account of accurate ammonia borane binding enthalpies
The inherent difficulty in modeling the energetic character of the B− N dative bond has been
investigated utilizing density functional theory and ab initio methods. The underlying …
investigated utilizing density functional theory and ab initio methods. The underlying …
Electronegativity versus lone pair shape: a comparative study of phosphaferrocenes and azaferrocenes
The electron localization function (ELF), calculated at the DFT/B3LYP level of theory, has
been used to analyze various phosphaferrocenes and azaferrocenes. The analysis of the …
been used to analyze various phosphaferrocenes and azaferrocenes. The analysis of the …
A systematic study on the reactivity of Lewis acid− base complexes through the local hard− soft acid− base principle
The present paper addresses the stability of Lewis acid− base complexes using the recently
developed local hard− soft acid− base (HSAB) principle. The principal role of …
developed local hard− soft acid− base (HSAB) principle. The principal role of …
Comparative G2(MP2) Study of H3NBX3 and H3PBX3 (X = H, F, and Cl) Donor−Acceptor Complexes
The structural parameters, nature of the bonding, and stability of H3YBX3 (X= H, F, and Cl;
Y= N, P) complexes have been studied at the G2 (MP2) level of theory. G2 (MP2) results …
Y= N, P) complexes have been studied at the G2 (MP2) level of theory. G2 (MP2) results …
A G2(MP2) theoretical study of substituent effects on H3BNHnCl3−n (n= 3-0) donor-acceptor complexes
The complexation energies of H 3 BNH n Cl 3− n (n= 3-0) complexes and the proton
affinities of NH n Cl 3− n compounds have been computed at the G2 (MP2) level of theory …
affinities of NH n Cl 3− n compounds have been computed at the G2 (MP2) level of theory …
[PDF][PDF] Ammonia-borane and related NBH compounds and materials: safety aspects, properties and applications
CF Lane - Safety, 2006 - Citeseer
Amine-borane complexes have great potential for use as a key component in hydrogen
storage fuels due to their stability and the high gravimetric content of hydrogen in these …
storage fuels due to their stability and the high gravimetric content of hydrogen in these …
Substituent effect on ammonia–borane donor–acceptor complexes: a G2 (MP2) molecular orbital study
H3BNHnMe3− n and Me3− nHnBNH3 (n= 0–3) donor–acceptor complexes have been
studied using the G2 (MP2) method. Predicted equilibrium structures and dissociation …
studied using the G2 (MP2) method. Predicted equilibrium structures and dissociation …