Self-Assembly Structures of 1H-Indazoles in the Solution and Solid Phases: A Vibrational (IR, FIR, Raman, and VCD) Spectroscopy and Computational Study

ChemPhysChem ◽  
2013 ◽  
Vol 14 (14) ◽  
pp. 3355-3360 ◽  
Author(s):  
J. R. Avilés Moreno ◽  
M. M. Quesada Moreno ◽  
J. J. López González ◽  
R. M. Claramunt ◽  
C. López ◽  
...  
Keyword(s):  
Self Assembly ◽  
Computational Study ◽  
Solid Phases

Chirality inversions in self-assembly of fibrillar superstructures: a computational study

Soft Matter ◽  
2013 ◽  
Vol 9 (33) ◽  
pp. 8005 ◽  
Author(s):  
Magdalena Gruziel ◽  
Wojciech Dzwolak ◽  
Piotr Szymczak
Keyword(s):  
Self Assembly ◽  
Computational Study

Self-Assembly of Cysteine Dimers at the Gold Surface: A Computational Study of Competing Interactions

2013 ◽  
Vol 117 (38) ◽  
pp. 19426-19435 ◽  
Author(s):  
Chris R. L. Chapman ◽  
Elvis C.M. Ting ◽  
Ashley Kereszti ◽  
Irina Paci
Keyword(s):  
Self Assembly ◽  
Computational Study ◽  
Gold Surface ◽  
Competing Interactions

scholarly journals A Raman Spectroscopic and Computational Study of New Aromatic Pyrimidine-Based Halogen Bond Acceptors

Inorganics ◽  
2019 ◽  
Vol 7 (10) ◽  
pp. 119 ◽  
Author(s):  
Hardin ◽  
Ellington ◽  
Nguyen ◽  
Rheingold ◽  
Tschumper ◽  
...  
Keyword(s):  
Self Assembly ◽  
Density Functional ◽  
Computational Study ◽  
Halogen Bond ◽  
Normal Modes ◽  
Halogen Bonding ◽  
Building Blocks ◽  
Molecular Assembly ◽  
X Ray ◽  
X Ray Crystallography

Two new aromatic pyrimidine-based derivatives designed specifically for halogen bond directed self-assembly are investigated through a combination of high-resolution Raman spectroscopy, X-ray crystallography, and computational quantum chemistry. The vibrational frequencies of these new molecular building blocks, pyrimidine capped with furan (PrmF) and thiophene (PrmT), are compared to those previously assigned for pyrimidine (Prm). The modifications affect only a select few of the normal modes of Prm, most noticeably its signature ring breathing mode, ν1. Structural analyses afforded by X-ray crystallography, and computed interaction energies from density functional theory computations indicate that, although weak hydrogen bonding (C–H···O or C–H···N interactions) is present in these pyrimidine-based solid-state co-crystals, halogen bonding and π-stacking interactions play more dominant roles in driving their molecular-assembly.

Computational Study of Directed Self-Assembly in Neutral Prepatterns for a Graphoepitaxial Pitch-Multiplication Application

2015 ◽  
Vol 48 (4) ◽  
pp. 1256-1261 ◽  
Author(s):  
Tatsuhiro Iwama ◽  
Nabil Laachi ◽  
Bongkeun Kim ◽  
Michael Carilli ◽  
Kris T. Delaney ◽  
...  
Keyword(s):  
Self Assembly ◽  
Computational Study

Chiral self-assembly of enantiomerically pure (4S,7R)-campho[2,3-c]pyrazole in the solid state: a vibrational circular dichroism (VCD) and computational study

2014 ◽  
Vol 25 (6-7) ◽  
pp. 507-515 ◽  
Author(s):  
María Mar Quesada-Moreno ◽  
Juan Ramón Avilés-Moreno ◽  
Juan Jesús López-González ◽  
Rosa María Claramunt ◽  
Concepción López ◽  
...  
Keyword(s):  
Circular Dichroism ◽  
Solid State ◽  
Self Assembly ◽  
Computational Study ◽  
Vibrational Circular Dichroism ◽  
Enantiomerically Pure ◽  
Circular Dichroïsm

scholarly journals Porphyrin’s Ring Current as a Driving Force for Halogen Bond Interactions: A Computational Study

2019 ◽  
Author(s):  
Jyoti Rani ◽  
Hatem M. Titi ◽  
Ranjan Patra
Keyword(s):  
Self Assembly ◽  
Driving Force ◽  
Ring Current ◽  
Computational Study ◽  
Halogen Bond ◽  
Halogen Bonding ◽  
Porphyrin Ring

<p>We demonstrate herein a computational study probing the influence of metalloporphyrin ring current directionality on intermolecular halogen bonding (XB) during supramolecular self-assembly. The results demonstrate that porphyrin ring current can activate or deactivate halogen bonding interactions, an essential superamolecular driving force.</p>

scholarly journals Dual-resolution molecular dynamics simulation of antimicrobials in biomembranes

2010 ◽  
Vol 8 (59) ◽  
pp. 826-841 ◽  
Author(s):  
Mario Orsi ◽  
Massimo G. Noro ◽  
Jonathan W. Essex
Keyword(s):  
Molecular Dynamics ◽  
Self Assembly ◽  
Antimicrobial Agents ◽  
Computational Study ◽  
General Relation ◽  
Electrical Potential ◽  
Consumer Products ◽  
Dynamics Simulation ◽  
Membrane Properties ◽  
Spontaneous Curvature

Triclocarban and triclosan, two potent antibacterial molecules present in many consumer products, have been subject to growing debate on a number of issues, particularly in relation to their possible role in causing microbial resistance. In this computational study, we present molecular-level insights into the interaction between these antimicrobial agents and hydrated phospholipid bilayers (taken as a simple model for the cell membrane). Simulations are conducted by a novel ‘dual-resolution’ molecular dynamics approach which combines accuracy with efficiency: the antimicrobials, modelled atomistically, are mixed with simplified (coarse-grain) models of lipids and water. A first set of calculations is run to study the antimicrobials' transfer free energies and orientations as a function of depth inside the membrane. Both molecules are predicted to preferentially accumulate in the lipid headgroup–glycerol region; this finding, which reproduces corresponding experimental data, is also discussed in terms of a general relation between solute partitioning and the intramembrane distribution of pressure. A second set of runs involves membranes incorporated with different molar concentrations of antimicrobial molecules (up to one antimicrobial per two lipids). We study the effects induced on fundamental membrane properties, such as the electron density, lateral pressure and electrical potential profiles. In particular, the analysis of the spontaneous curvature indicates that increasing antimicrobial concentrations promote a ‘destabilizing’ tendency towards non-bilayer phases, as observed experimentally. The antimicrobials' influence on the self-assembly process is also investigated. The significance of our results in the context of current theories of antimicrobial action is discussed.

Computational insight into the halogen bonded self-assembly of hexa-coordinated metalloporphyrins

2020 ◽  
Author(s):  
Jyoti Rani ◽  
Vratta Grover ◽  
Swati Dhamija ◽  
Hatem M. Titi ◽  
Ranjan Patra
Keyword(s):  
Self Assembly ◽  
Driving Force ◽  
Ring Current ◽  
Computational Study ◽  
Halogen Bonding ◽  
Porphyrin Ring ◽  
Insight Into

<p>We demonstrate herein a computational study probing the influence of metalloporphyrin ring current directionality on intermolecular halogen bonding (XB) during supramolecular self-assembly. The results demonstrate that porphyrin ring current can activate or deactivate halogen bonding interactions, an essential superamolecular driving force.</p>

Computational study of directed self-assembly for contact-hole shrink and multiplication

2015 ◽  
Vol 14 (1) ◽  
pp. 013501 ◽  
Author(s):  
Tatsuhiro Iwama ◽  
Nabil Laachi ◽  
Kris T. Delaney ◽  
Glenn H. Fredrickson
Keyword(s):  
Self Assembly ◽  
Computational Study
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