Cyclic and ladder hydrogen bonded cyanamide oligomers: a density functional theory and many-body analysis approach

Kharat, Bhagwat; Deshmukh, Vinayak; Chaudhari, Ajay

doi:10.1007/s11224-011-9841-9

Cited by 6 publications

(4 citation statements)

References 72 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Neighboring cyanamide molecules form H-bonds with each other, and although the main preference of these molecules is to have only one H-bonded cyanamide neighbor, a non-negligible fraction of them has two, indicating that, besides dimers, even H-bonded cyanamide trimers are formed at the LDA surface. These results are in line with the total binding energies obtained previously from B3LYP/aug-cc-pVDZ density functional calculations for the cyanamide dimer having two identical H-bonds and for the trimer of ladder arrangement of −41.5 and −75.7 kJ/mol, respectively …”

Section: Resultssupporting

confidence: 91%

“…Cyanamide (aminomethanenitrile, NH 2 –CN) is the simplest molecule that consists of both a cyano and an amino group, which enables this molecule to act both as a donor and an acceptor partner in intermolecular H-bonds with large interaction energy . Cyanamide was hypothesized to be present on the primitive Earth, where its production was enabled either by electron irradiation of a mixture of methane, ammonia, and water or by the ultraviolet irradiation of aqueous NH 4 CN solution .…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Computer Simulation Investigation of the Adsorption of Cyanamide on Amorphous Ice at Low Temperatures

2020

View full text Add to dashboard Cite

The adsorption of cyanamide at the surface of low density amorphous (LDA) ice is studied by grand canonical Monte Carlo simulations in the temperature range of 50–200 K, under conditions characteristic of the interstellar medium and prebiotic Earth. The obtained results show that the adsorption is strictly monomolecular; moreover, condensation of cyanamide even precedes the saturation of the adsorption monolayer in the entire temperature range studied. Adsorbed cyanamide molecules are found to form altogether 3–4 hydrogen bonds with each other and with the surface water molecules at every surface concentration. As a consequence, their adsorption is strongly an exothermic process and hence becomes progressively more pronounced with decreasing temperature. Lateral H-bonding between the adsorbed cyanamide molecules leads to their noticeable clustering, evidenced also by the non-Langmuir character of the adsorption isotherm, becoming more pronounced at lower temperatures. Besides adsorption, cyanamide molecules are also found to be able to dissolve in the bulk LDA phase in a noticeable extent. However, contrary to the surface adsorption, dissolution turns out to be an entropy-driven, endothermic process and hence becomes more pronounced at higher rather than at lower temperatures.

show abstract

Section: Resultssupporting

confidence: 91%

Section: Introductionmentioning

confidence: 99%

Computer Simulation Investigation of the Adsorption of Cyanamide on Amorphous Ice at Low Temperatures

2020

View full text Add to dashboard Cite

show abstract

“…Along with the interest in cooperativity in triads based on comparison of stabilization energies of triad and corresponding dyads the total interaction energy of a triad and pairwise interaction energies into its structure have been also studied using many‐body interaction energy (MBIE) approach . According to MBIE in an ABC triad the total interaction energy is given with following simplified equation:

{I E}_{A B C}^{t o t a l} = {I E}_{A - B}^{A B C} + {I E}_{B - C}^{A B C} + {I E}_{A - C}^{A B C} + Δ_{A B C}

…”

Section: Introductionmentioning

confidence: 99%

New equation for calculating total interaction energy in one noncyclic ABC triad and new insights into cooperativity of noncovalent bonds

Salehzadeh

Maleki

2016

J Comput Chem

View full text Add to dashboard Cite

In this work, a new equation consist of A⋅⋅⋅B, B⋅⋅⋅C, A⋅⋅⋅BC, and AB⋅⋅⋅C interactions is proposed for calculating the total interaction energy of noncyclic ABC triads. New equations are also proposed for calculating the changes in values of A⋅⋅⋅B and B⋅⋅⋅C interactions on the formation of triad from the corresponding dyads. The advantages of equations proposed here in comparison with many-body interaction energy approach are discussed. All proposed equations were tested in F MLi⋅⋅⋅NCH⋅⋅⋅HLH and F MLi⋅⋅⋅HLH⋅⋅⋅HCN (M = C, Si; L = Be, Mg) as well as H N⋅⋅⋅XY⋅⋅⋅HF (X, Y = F, Cl, Br) noncyclic A⋅⋅⋅B⋅⋅⋅C triads. The data show that the total cooperativity of triad correlates well with the sum of the changes in values of A⋅⋅⋅B and B⋅⋅⋅C interactions calculated through new equations proposed here. © 2016 Wiley Periodicals, Inc.

show abstract

“…The nature of interaction among the different molecules can be obtained by the following many-body analysis [1,[60][61][62][63][64][65][66] scheme. The E n is the total energy of nitrosamine oligomers of nmonomer can be written as the sum of the one-, two-, three-, four-, …., n-body terms according to…”

Section: Energy Decomposition Schemementioning

confidence: 99%

DFT and TD‐DFT Study of Many‐Body and Hydrogen Bonding Interactions: Nitrosamine Oligomers

Kaluva,

Kharat,

Wadnerkar

et al. 2024

ChemistrySelect

Self Cite

View full text Add to dashboard Cite

This study focuses on the properties and intermolecular interactions of nitrosamine oligomers, which are important in both semiconductor manufacturing and nuclear waste management. The study explores various configurations of nitrosamine oligomers, ranging from monomers to pentamers in linear, ladder, and cyclic clusters, with the finding that dimer cyclic forms and hexamers and above are unstable. Many‐body analysis revealed that two‐body interaction energies made remarkable contributions to the binding energy, while the sum of 3‐, 4‐, and 5‐body energy contributed less, indicating the decrease in stability of nitrosamine from dimer to pentamer clusters. Using advanced computational techniques, such as dispersion‐corrected B3LYP‐D3 and TD‐DFT, the study investigates the vibrational modes and electronic absorption spectra of nitrosamine oligomers. The results reveal that different configurations can significantly affect the vibrational modes and electronic properties of nitrosamine oligomers. The NH2 symmetric and asymmetric modes were particularly intense in various forms of nitrosamine oligomers. The wavelengths of electronic transition, oscillator strength, and HOMO to LUMO gap were reported. Additionally, the study reports on nitrosamine oligomers’ hydrogen‐bonded cooperativity and binding energy contributions. Overall, these findings offer valuable insights into the stability and properties of nitrosamine oligomers, with potential applications in materials science and chemical engineering.

show abstract

Cyclic and ladder hydrogen bonded cyanamide oligomers: a density functional theory and many-body analysis approach

Cited by 6 publications

References 72 publications

Computer Simulation Investigation of the Adsorption of Cyanamide on Amorphous Ice at Low Temperatures

Computer Simulation Investigation of the Adsorption of Cyanamide on Amorphous Ice at Low Temperatures

New equation for calculating total interaction energy in one noncyclic ABC triad and new insights into cooperativity of noncovalent bonds

DFT and TD‐DFT Study of Many‐Body and Hydrogen Bonding Interactions: Nitrosamine Oligomers

Contact Info

Product

Resources

About