scholarly journals Planar Hexacoordinate Carbons: Half Covalent Half Ionic

2020 ◽  
Author(s):  
luis leyva-parra ◽  
Luz Diego ◽  
Osvaldo Yañez ◽  
Diego Inostroza ◽  
jorge barroso ◽  
...  
Keyword(s):  
Alkali Metals ◽  
Planar Structure ◽  
Global Minima ◽  
Covalently Bonded

<div>The global minima of thirteen combinations of atoms with formula CE<sub>3</sub>M<sub>3</sub><sup>+</sup> (E=S-Te and M=Li-Cs) adopt a planar structure with carbon covalently bonded to three chalcogens and ionically bonded to the three alkali-metals to stabilize the first global minima structures containing planar hexacoordinate carbon atoms.</div>

scholarly journals Planar Hexacoordinate Carbons: Half Covalent Half Ionic

2020 ◽  
Author(s):  
luis leyva-parra ◽  
Luz Diego ◽  
Osvaldo Yañez ◽  
Diego Inostroza ◽  
jorge barroso ◽  
...  
Keyword(s):  
Alkali Metals ◽  
Planar Structure ◽  
Global Minima ◽  
Covalently Bonded

<div>The global minima of thirteen combinations of atoms with formula CE<sub>3</sub>M<sub>3</sub><sup>+</sup> (E=S-Te and M=Li-Cs) adopt a planar structure with carbon covalently bonded to three chalcogens and ionically bonded to the three alkali-metals to stabilize the first global minima structures containing planar hexacoordinate carbon atoms.</div>

Structural effects of alkali-metals on the B12 skeleton

2020 ◽  
Vol 22 (30) ◽  
pp. 17344-17350
Author(s):  
Gerardo Hernández-Juárez ◽  
Estefanía Ravell ◽  
Jessica Arcudia ◽  
Ximena Zarate ◽  
Zhong-hua Cui ◽  
...  
Keyword(s):  
Alkali Metals ◽  
Global Minimum ◽  
Planar Structure ◽  
Structural Effects ◽  
Double Ring ◽  
Ring Geometry

For B12E− (E = Li–Cs) clusters, a cage-type and a quasi-planar structure compete to be the global minimum. For B12E2, the competition is between a quasi-planar and a double-ring geometry. Why do some alkali-metals cause such a radical distortion?

Morphological studies of linear (AB)n multiblock copolymers and their blends

1992 ◽  
Vol 50 (1) ◽  
pp. 384-385
Author(s):  
Richard J. Spontak ◽  
Steven D. Smith ◽  
Arman Ashraf
Keyword(s):  
Electron Microscopy ◽  
Microphase Separation ◽  
Multiblock Copolymers ◽  
First Order ◽  
Morphological Studies ◽  
Transmission Electron ◽  
First Order Phase Transition ◽  
Covalently Bonded ◽  
Total Molecular Weight ◽  
First Order Phase

Block copolymers are composed of sequences of dissimilar chemical moieties covalently bonded together. If the block lengths of each component are sufficiently long and the blocks are thermodynamically incompatible, these materials are capable of undergoing microphase separation, a weak first-order phase transition which results in the formation of an ordered microstructural network. Most efforts designed to elucidate the phase and configurational behavior in these copolymers have focused on the simple AB and ABA designs. Few studies have thus far targeted the perfectly-alternating multiblock (AB)n architecture. In this work, two series of neat (AB)n copolymers have been synthesized from styrene and isoprene monomers at a composition of 50 wt% polystyrene (PS). In Set I, the total molecular weight is held constant while the number of AB block pairs (n) is increased from one to four (which results in shorter blocks). Set II consists of materials in which the block lengths are held constant and n is varied again from one to four (which results in longer chains). Transmission electron microscopy (TEM) has been employed here to investigate the morphologies and phase behavior of these materials and their blends.

Morphological behavior of compatibilized ternary blends prepared by mechanical mixing

1993 ◽  
Vol 51 ◽  
pp. 1200-1201
Author(s):  
S.D. Smith ◽  
R.J. Spontak ◽  
D.H. Melik ◽  
S.M. Buehler ◽  
K.M. Kerr ◽  
...  
Keyword(s):  
Interfacial Adhesion ◽  
Diblock Copolymers ◽  
Ternary Blends ◽  
Mechanical Mixing ◽  
Design Considerations ◽  
Covalently Bonded ◽  
Homopolymer Blends ◽  
Emulsifying Agent ◽  
Surface Active ◽  
Low Entropy

When blended together, homopolymers A and B will normally macrophase-separate into relatively large (≫1 μm) A-rich and B-rich phases, between which exists poor interfacial adhesion, due to a low entropy of mixing. The size scale of phase separation in such a blend can be reduced, and the extent of interfacial A-B contact and entanglement enhanced, via addition of an emulsifying agent such as an AB diblock copolymer. Diblock copolymers consist of a long sequence of A monomers covalently bonded to a long sequence of B monomers. These materials are surface-active and decrease interfacial tension between immiscible phases much in the same way as do small-molecule surfactants. Previous studies have clearly demonstrated the utility of block copolymers in compatibilizing homopolymer blends and enhancing blend properties such as fracture toughness. It is now recognized that optimization of emulsified ternary blends relies upon design considerations such as sufficient block penetration into a macrophase (to avoid block slip) and prevention of a copolymer multilayer at the A-B interface (to avoid intralayer failure).

Thermally-Induced Dehydrogenative Coupling of Organosilanes and H-Terminated Silicon Quantum Dots onto Germanane Surfaces

2020 ◽  
Author(s):  
Haoyang Yu ◽  
Alyxandra Thiessen ◽  
Md Asjad Hossain ◽  
Marc Julian Kloberg ◽  
Bernhard Rieger ◽  
...  
Keyword(s):  
2D Materials ◽  
Future Generation ◽  
Optical Devices ◽  
Surface Reactivity ◽  
Organic Monolayers ◽  
Present Contribution ◽  
Thermally Induced ◽  
Dehydrogenative Coupling ◽  
Silicon Quantum Dot ◽  
Covalently Bonded

<div><div><div><p>Covalently bonded organic monolayers play important roles in defining the solution processability, ambient stability, and electronic properties of two-dimensional (2D) materials such as Ge nanosheets (GeNSs); they also hold promise of providing avenues for the fabrication of future generation electronic and optical devices. Functionalization of GeNS normally involves surface moieties linked through covalent Ge−C bonds. In the present contribution we extend the scope of surface linkages to include Si−Ge bonding and present the first demonstration of heteronuclear dehydrocoupling of organosilanes to hydride-terminated GeNSs obtained from the deintercalation and exfoliation of CaGe2. We further exploit this new surface reactivity and demonstrated the preparation of directly bonded silicon quantum dot-Ge nanosheet hybrids.</p></div></div></div>

Room Temperature Alkali Metal Reduction of Carbon Dioxide

2020 ◽  
Author(s):  
Lucas A. Freeman ◽  
Akachukwu D. Obi ◽  
Haleigh R. Machost ◽  
Andrew Molino ◽  
Asa W. Nichols ◽  
...  
Keyword(s):  
Alkali Metal ◽  
Alkali Metals ◽  
Room Temperature ◽  
Chemical Reduction ◽  
Bond Cleavage ◽  
Open Shell ◽  
Metal Reduction ◽  
One Pot ◽  
Earth Abundant ◽  
Electron Reduction

The reduction of the relatively inert carbon–oxygen bonds of CO<sub>2</sub> to access useful CO<sub>2</sub>-derived organic products is one of the most important fundamental challenges in synthetic chemistry. Facilitating this bond-cleavage using earth-abundant, non-toxic main group elements (MGEs) is especially arduous because of the difficulty in achieving strong inner-sphere interactions between CO<sub>2</sub> and the MGE. Herein we report the first successful chemical reduction of CO<sub>2</sub> at room temperature by alkali metals, promoted by a cyclic(alkyl)(amino) carbene (CAAC). One-electron reduction of CAAC-CO<sub>2</sub> adduct (<b>1</b>) with lithium, sodium or potassium metal yields stable monoanionic radicals clusters [M(CAAC–CO<sub>2</sub>)]<sub>n</sub>(M = Li, Na, K, <b> 2</b>-<b>4</b>) and two-electron alkali metal reduction affords open-shell, dianionic clusters of the general formula [M<sub>2</sub>(CAAC–CO<sub>2</sub>)]<sub>n </sub>(<b>5</b>-<b>8</b>). It is notable that these crystalline clusters of reduced CO<sub>2</sub> may also be isolated via the “one-pot” reaction of free CO<sub>2</sub> with free CAAC followed by the addition of alkali metals – a reductive process which does not occur in the absence of carbene. Each of the products <b>2</b>-<b>8</b> were investigated using a combination of experimental and theoretical methods.<br>

Theoretical investigation of Ramachandran plot of N-formyl-L-alanine-amide

2019 ◽  
Author(s):  
Chem Int
Keyword(s):  
Genetic Algorithm ◽  
Theoretical Investigation ◽  
Energy Analysis ◽  
Empirical Method ◽  
Conformational Space ◽  
Ramachandran Plot ◽  
Global Minima ◽  
Reasonable Time ◽  
Semi Empirical

The full conformational space of N-formyl-L-alanine-amide was explored by the semi-empirical method AM1 coupled to the Multi Niche Crowding (MNC) genetic algorithm implemented in a package of programs developed in our laboratory. The structural and energy analysis of the resulting conformational space E(,ψ) exhibits 5 regions or minima ɣL, ɣD, ɛL, D and αD. The technique provides better detection of local and global minima within a reasonable time.

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