Bonding patterns of [Ag<sub>2</sub>‐alanine]<sup>0,±</sup> hybrid complexes and the implementation of molecular logic gates

Zhang, Cheng-Gen; Periyasamy, Ganga; Remacle, Françoise

doi:10.1002/qua.22786

Cited by 28 publications

(2 citation statements)

References 56 publications

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“…This is evident from the computed structural parameters of the neutral and cationic states (Table and Figures S2 and S3). This supports probing hole-migration dynamics by the frozen nuclei approach, in which nuclear relaxation is ignored. The computed AIEs for various UP models are around 8–9 eV, which is lower than those for basic alkyl amino acids (∼9–12 eV) . Certain features that are unique to each model have been analyzed meticulously in the following section. …”

Section: Resultsmentioning

confidence: 99%

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Computational Studies on Structural, Excitation, and Charge-Transfer Properties of Ureidopeptidomimetics

2016

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Peptides with ureido group enclosing backbones are considered peptidomimetics and are known for their higher stabilities, biocompatibilities, antibiotic, inhibitor, and charge-transduction activities. These peptidomimetics have some unique applications, which are quite different from those of natural peptides. Hence, it is imperative to appreciate their properties at a microscopic level. In this regard, this work outlines, in detail, the charge transfer (CT) properties, holemigration dynamics, and electronic structures of various experimentally comprehended ureidopeptidomimetic models using density functional theory (DFT). Time-dependent DFT and complete active space self-consistent field computations on basic models provide the necessary evidence for the viability of CT from the end enfolding the ureido group to the other end with a carboxylate entity. This donor-to-acceptor CT has been reflected in excitation studies, in which the higher intensity band corresponds to CT from the π orbital of the ureido group to the π* orbital of the carboxylate entity. Further, hole-migration studies have shown that charge can evolve from the ureido end, whereas the hole generated at the carboxylate end does not migrate. However, hole migration has been reported to occur from both ends (amino and carboxylate ends) in glycine oligopeptides, and our studies show that the ability to transfer and migrate charge can be tuned by modifying the donor and acceptor functional groups in both the neutral and cationic charge states. We have analyzed the possibility of hole migration following ionization using DFT-based wave-packet propagation and found its occurrence on a ∼2−5 fs time scale, which reflects the charge-transduction ability of peptidomimetics.

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Section: Resultsmentioning

confidence: 99%

“…The computed AIEs for various UP models are around 8−9 eV, which is lower than those for basic alkyl amino acids (∼9−12 eV). 52 Certain features that are unique to each model have been analyzed meticulously in the following section. Model 1 (M1).…”

Section: ■ Results and Discussionmentioning

confidence: 99%

Computational Studies on Structural, Excitation, and Charge-Transfer Properties of Ureidopeptidomimetics

2016

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Computational study of energetic nitrogen‐rich derivatives of 1,1′‐ and 5,5′‐bridged ditetrazoles

et al. 2011

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Density functional theory method was used to study the heats of formation (HOFs), electronic structure, energetic properties, and thermal stability for a series of bridged ditetrazole derivatives with different linkages and substituent groups. The results show that the -N3 group and azo bridge (-N=N-) play a very important role in increasing the HOF values of the ditetrazole derivatives. The effects of the substituents on the HOMO-LUMO gap are combined with those of the bridge groups. The calculated detonation velocities and detonation pressures indicate that the -NO2, -NF2, -N=N-, or -N(O)=N- group is an effective structural unit for enhancing the detonation performance for the derivatives. An analysis of the bond dissociation energies for several relatively weak bonds suggests that the N-N bond in the ring or outside the ring is the weakest one and the N-N cleavage is possible to happen in thermal decomposition. Overall, the -CH2-CH2- or -NH-NH- group is an effective bridge for enhancing the thermal stability of the bridged ditetrazoles. Because of their desirable detonation performance and thermal stability, five compounds may be considered as the potential candidates of high-energy density materials (HEDMs). These results provide basic information for the molecular design of novel HEDMs.

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Prediction of the properties and thermodynamics of formation for energetic nitrogen‐rich salts composed of triaminoguanidinium cation and 5‐nitroiminotetrazolate‐based anions

Zhu

Yan

et al. 2012

J Comput Chem

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Density functional theory and volume-based thermodynamics calculations were performed to study the effects of different substituents and linkages on the densities, heats of formation (HOFs), energetic properties, and thermodynamics of formation for a series of energetic nitrogen-rich salts composed of triaminoguanidinium cation and 5-nitroiminotetrazolate anions. The results show that the -NO(2), -NF(2), or -N(3) group is an effective substituent for increasing the densities of the 5-nitroiminotetrazolate salts, whereas the effects of the bridge groups on the density are coupled with those of the substituents. The substitution of the group -NH(2), -NO(2), -NF(2), -N(3), or the nitrogen bridge is helpful for increasing the HOFs of the salts. The calculated energetic properties indicate that the -NO(2), -NF(2), -N(3), or -N=N- group is an effective structural unit for improving the detonation performance for salts. The thermodynamics of formation of the salts show that all the salts may be synthesized easily by the proposed reactions. The structure-property relationships provide basic information for the molecular design of novel high-energy salts.

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Bonding patterns of [Ag₂‐alanine]^0,± hybrid complexes and the implementation of molecular logic gates

Cited by 28 publications

References 56 publications

Computational Studies on Structural, Excitation, and Charge-Transfer Properties of Ureidopeptidomimetics

Computational Studies on Structural, Excitation, and Charge-Transfer Properties of Ureidopeptidomimetics

Computational study of energetic nitrogen‐rich derivatives of 1,1′‐ and 5,5′‐bridged ditetrazoles

Prediction of the properties and thermodynamics of formation for energetic nitrogen‐rich salts composed of triaminoguanidinium cation and 5‐nitroiminotetrazolate‐based anions

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Bonding patterns of [Ag2‐alanine]0,± hybrid complexes and the implementation of molecular logic gates

Cited by 28 publications

References 56 publications

Computational Studies on Structural, Excitation, and Charge-Transfer Properties of Ureidopeptidomimetics

Computational Studies on Structural, Excitation, and Charge-Transfer Properties of Ureidopeptidomimetics

Computational study of energetic nitrogen‐rich derivatives of 1,1′‐ and 5,5′‐bridged ditetrazoles

Prediction of the properties and thermodynamics of formation for energetic nitrogen‐rich salts composed of triaminoguanidinium cation and 5‐nitroiminotetrazolate‐based anions

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Bonding patterns of [Ag₂‐alanine]^0,± hybrid complexes and the implementation of molecular logic gates