Copper(II) complexes based on a new chelating 4-(3,5-diphenyl-1H-pyrazol-1-yl)-6-(piperidin-1-yl)pyrimidine ligand: Synthesis and crystal structures. Lone pair–π, C–H···π, π–π and C–H···A (A=N, Cl) non-covalent interactions

2010 ◽  
Vol 363 (7) ◽  
pp. 1547-1555 ◽  
Author(s):  
Mark B. Bushuev ◽  
Viktor P. Krivopalov ◽  
Natalia V. Pervukhina ◽  
Dmitrii Yu. Naumov ◽  
Gennadii G. Moskalenko ◽  
...  
Keyword(s):  
Crystal Structures ◽  
Lone Pair ◽  
Non Covalent Interactions ◽  
Ligand Synthesis ◽  
Covalent Interactions

scholarly journals Syntheses and crystal structures of the anhydride 4-oxatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione and the related imide 4-(4-bromophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

2020 ◽  
Vol 76 (8) ◽  
pp. 1311-1315
Author(s):  
Andrew Hulsman ◽  
Isabel Lorenzana ◽  
Theodore Schultz ◽  
Breezy Squires ◽  
Brock A. Stenfors ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Crystal Structures ◽  
Functional Group ◽  
Lone Pair ◽  
Ring System ◽  
Private Communication ◽  
Bond Lengths ◽  
Imide Ring ◽  
Non Covalent Interactions ◽  
Covalent Interactions

The syntheses and crystal structures of the two title compounds, C11H10O3 (I) and C17H14BrNO2 (II), both containing the bicyclo[2.2.2]octene ring system, are reported here [the structure of I has been reported previously: White & Goh (2014). Private Communication (refcode HOKRIK). CCDC, Cambridge, England]. The bond lengths and angles of the bicyclo[2.2.2]octene ring system are similar for both structures. The imide functional group of II features carbonyl C=O bond lengths of 1.209 (2) and 1.210 (2) Å, with C—N bond lengths of 1.393 (2) and 1.397 (2) Å. The five-membered imide ring is nearly planar, and it is positioned exo relative to the alkene bridgehead carbon atoms of the bicyclo[2.2.2]octene ring system. Non-covalent interactions present in the crystal structure of II include a number of C—H...O interactions. The extended structure of II also features C—H...O hydrogen bonds as well as C—H...π and lone pair–π interactions, which combine together to create supramolecular sheets.

The interplay of non-covalent interactions determining the antiparallel conformation of (isocyanide)gold(i) dimers

CrystEngComm ◽  
2018 ◽  
Vol 20 (28) ◽  
pp. 3987-3993 ◽  
Author(s):  
Jorge Echeverría
Keyword(s):  
Crystal Structures ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Ligand⋯ligand contacts, including a novel n → π* interaction involving an isocyanide group as the acceptor, determine the persistent antiparallel conformation of dimers of (isocyanide)Au(i) complexes in their crystal structures.

scholarly journals Network Formation via Anion Coordination: Crystal Structures Based on the Interplay of Non-Covalent Interactions

Molecules ◽  
2018 ◽  
Vol 23 (3) ◽  
pp. 572 ◽  
Author(s):  
Matteo Savastano ◽  
Carla Bazzicalupi ◽  
Palma Mariani ◽  
Antonio Bianchi
Keyword(s):  
Crystal Structures ◽  
Network Formation ◽  
Anion Coordination ◽  
Non Covalent Interactions ◽  
Covalent Interactions

scholarly journals Crystal structures ofp-substituted derivatives of 2,6-dimethylbromobenzene with ½ ≤Z′ ≤ 4

2016 ◽  
Vol 72 (12) ◽  
pp. 1762-1767
Author(s):  
Angélica Navarrete Guitérrez ◽  
Gerardo Aguirre Hernández ◽  
Sylvain Bernès
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Crystal Structures ◽  
Functional Group ◽  
Molecular Symmetry ◽  
Asymmetric Unit ◽  
Structure Feature ◽  
Non Covalent Interactions ◽  
Derivatives Of ◽  
Covalent Interactions

The crystal structures of four bromoarenes based on 2,6-dimethylbromobenzene are reported, which are differentiated according the functional groupXplacedparato the Br atom:X= CN (4-bromo-3,5-dimethylbenzonitrile, C9H8BrN), (1),X= NO2(2-bromo-1,3-dimethyl-5-nitrobenzene, C8H8BrNO2), (2),X= NH2(4-bromo-3,5-dimethylaniline, C8H10BrN), (3) andX= OH (4-bromo-3,5-dimethylphenol, C8H9BrO), (4). The content of the asymmetric unit is different in each crystal,Z′ = ½ (X= CN),Z′ = 1 (X= NO2),Z′ = 2 (X= NH2), andZ′ = 4 (X= OH), and is related to the molecular symmetry and the propensity ofXto be involved in hydrogen bonding. In none of the studied compounds does the crystal structure feature other non-covalent interactions, such as π–π, C—H...π or C—Br...Br contacts.

Influence of counterions on the supramolecular frameworks of isoquinoline-based silver(i) complexes

CrystEngComm ◽  
2020 ◽  
Vol 22 (1) ◽  
pp. 95-104
Author(s):  
Nicole Parra-Muñoz ◽  
Paulina I. Hidalgo ◽  
Gerardo Ripoll ◽  
Julio Belmar ◽  
Jorge Pasán ◽  
...  
Keyword(s):  
Crystal Structures ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Crystal structures of seven new Ag(i) complexes with bis(1-isoquinolinecarboxamide)alkane derivatives were analyzed in terms of the coordinative ability and participation in non-covalent interactions of several counterions.

scholarly journals The intermolecular interactions in the aminonitromethylbenzenes

2011 ◽  
Vol 9 (1) ◽  
pp. 94-105 ◽  
Author(s):  
Rafal Kruszynski ◽  
Tomasz Sieranski
Keyword(s):  
Hydrogen Bonds ◽  
Lone Pair ◽  
Quantum Mechanical ◽  
Stacking Interactions ◽  
Quantum Mechanical Calculations ◽  
Charge Redistribution ◽  
Intermolecular Hydrogen Bonds ◽  
Non Covalent Interactions ◽  
The One ◽  
Covalent Interactions

AbstractThe intermolecular non-covalent interactions in aminonitromethylbenzenes namely 2-methyl-4-nitroaniline, 4-methyl-3-nitroaniline, 2-methyl-6-nitroaniline, 4-amino-2,6-dinitrotoluene, 2-methyl-5-nitroaniline, 4-methyl-2-nitroaniline, 2,3-dimethyl-6-nitroaniline, 4,5-dimethyl-2-nitroaniline and 2-methyl-3,5-dinitroaniline were studied by quantum mechanical calculations at RHF/311++G(3df,2p) and B3LYP/311++G(3df,2p) level of theory. The calculations prove that solely geometrical study of hydrogen bonding can be very misleading because not all short distances (classified as hydrogen bonds on the basis of interaction geometry) are bonding in character. For studied compounds interaction energy ranges from 0.23 kcal mol−1 to 5.59 kcal mol−1. The creation of intermolecular hydrogen bonds leads to charge redistribution in donors and acceptors. The Natural Bonding Orbitals analysis shows that hydrogen bonds are created by transfer of electron density from the lone pair orbitals of the H-bond acceptor to the antibonding molecular orbitals of the H-bond donor and Rydberg orbitals of the hydrogen atom. The stacking interactions are the interactions of delocalized molecular π-orbitals of the one molecule with delocalized antibonding molecular π-orbitals and the antibonding molecular σ-orbital created between the carbon atoms of the second aromatic ring and vice versa.

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