skip to main content
US FlagAn official website of the United States government
dot gov icon
Official websites use .gov
A .gov website belongs to an official government organization in the United States.
https lock icon
Secure .gov websites use HTTPS
A lock ( lock ) or https:// means you've safely connected to the .gov website. Share sensitive information only on official, secure websites.


Title: Noncovalent Interactions between Molecular Hydrogen and the Alkali Fluorides: H–H···F–M (M = Li, Na, K, Rb, Cs). High Level Theoretical Predictions and SAPT Analysis
Award ID(s):
1661604
PAR ID:
10118785
Author(s) / Creator(s):
; ; ; ; ;
Date Published:
Journal Name:
Journal of Chemical Theory and Computation
Volume:
14
Issue:
10
ISSN:
1549-9618
Page Range / eLocation ID:
5118 to 5127
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
More Like this
  1. null (Ed.)
    The crystal structures of three bridged bimetallic molecular compounds, namely, triaqua-2κ 3 O -μ-fluorido-pentafluorido-1κ 5 F -(1,10-phenanthroline-2κ 2 N , N ′)copper(II)titanium(IV) monohydrate, [Cu(TiF 6 )(phen)(H 2 O) 3 ]·H 2 O (phen is 1,10-phenanthroline, C 12 H 8 N 2 ), (I), triaqua-2κ 3 O -μ-fluorido-pentafluorido-1κ 5 F -(1,10-phenanthroline-2κ 2 N , N ′)copper(II)zirconium(IV) monohydrate, [Cu(ZrF 6 )(phen)(H 2 O) 3 ]·H 2 O, (II), and triaqua-2κ 3 O -μ-fluorido-pentafluorido-1κ 5 F -(1,10-phenanthroline-2κ 2 N , N ′)copper(II)hafnium(IV) monohydrate, [Cu(HfF 6 )(phen)(H 2 O) 3 ]·H 2 O, (III), and one molecular salt, bis[diaquafluorido(1,10-phenanthroline-κ 2 N , N ′)copper(II)] hexafluoridohafnate(IV) dihydrate, [CuF(phen)(H 2 O) 2 ] 2 [HfF 6 ]·2H 2 O, (IV), are reported. The bridged bimetallic compounds adopt Λ-shaped configurations, with the octahedrally coordinated copper(II) center linked to the fluorinated early transition metal via a fluoride linkage. The extended structures of these Λ-shaped compounds are organized through both intra- and intermolecular hydrogen bonds and intermolecular π–π stacking. The salt compound [Cu(phen)(H 2 O) 2 F] 2 [HfF 6 ]·H 2 O displays an isolated square-pyramidal Cu(phen)(H 2 O) 2 F + complex linked to other cationic complexes and isolated HfF 6 2− anions through intermolecular hydrogen-bonding interactions. 
    more » « less
  2. Abstract We report the discovery of two kinematically anomalous atomic hydrogen (H i ) clouds in M 100 (NGC 4321), which was observed as part of the Deciphering the Interplay between the Interstellar medium, Stars, and the Circumgalactic medium (DIISC) survey in H i 21 cm at 3.3 km s −1 spectroscopic and 44″ × 30″ spatial resolution using the Karl G. Jansky Very Large Array. 15 15 The National Radio Astronomy Observatory is a facility of the National Science Foundation operated under cooperative agreement by Associated Universities, Inc. These clouds were identified as structures that show significant kinematic offsets from the rotating disk of M 100. The velocity offsets of 40 km s −1 observed in these clouds are comparable to the offsets seen in intermediate-velocity clouds (IVCs) in the circumgalactic medium (CGM) of the Milky Way and nearby galaxies. We find that one anomalous cloud in M 100 is associated with star-forming regions detected in H α and far-ultraviolet imaging. Our investigation shows that anomalous clouds in M 100 may originate from multiple mechanisms, such as star formation feedback-driven outflows, ram pressure stripping, and tidal interactions with satellite galaxies. Moreover, we do not detect any cool CGM at 38.8 kpc from the center of M 100, giving an upper limit of N(H i ) ≤1.7 × 10 13 cm −2 (3 σ ). Since M 100 is in the Virgo cluster, the nonexistence of neutral/cool CGM is a likely pathway for turning it into a red galaxy. 
    more » « less